[ CAS No. 1353682-29-7 ] {[proInfo.proName]}

Name: 1353682-29-7|9,10-Dihydro-9,10-[1,2]benzenoanthracene-2,3,6,7,14,15-hexaamine hexahydrochloride|97%
Brand: Ambeed
SKU: A1351713
Rating: 99 (28 reviews)

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Quality Control of [ 1353682-29-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1353682-29-7 ]

Product Details of [ 1353682-29-7 ]

CAS No. :	1353682-29-7	MDL No. :	N/A
Formula :	C₂₀H₂₆Cl₆N₆	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	563.18	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 1353682-29-7 ]

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	6.0
Molar Refractivity :	149.65
TPSA :	156.12 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.55
Log Po/w (WLOGP) :	7.03
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	3.21

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	2.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.24
Solubility :	0.0000321 mg/ml ; 0.000000057 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.59
Solubility :	0.00000145 mg/ml ; 0.0000000026 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.00266 mg/ml ; 0.00000473 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.93

Safety of [ 1353682-29-7 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1353682-29-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 1353682-29-7 ]

[ 1353682-29-7 ] Synthesis Path-Downstream 1~21

1
[ 4845-50-5 ]
2,3,6,7,14,15-hexaammoniumtriptycene hexahydrochloride [ No CAS ]
C₂₆H₁₄N₆ [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2011,vol. 76,p. 6389 - 6393

2
[ 1353682-29-7 ]
[ 1313240-79-7 ]

Yield	Reaction Conditions	Operation in experiment
61%	With potassium acetate; sodium nitrite In water at 20℃; for 16h;

Reference： [1]Location in patent: experimental part Mastalerz, Michael; Sieste, Stefanie; Cenic, Mila; Oppel, Iris M. [Journal of Organic Chemistry, 2011, vol. 76, # 15, p. 6389 - 6393]

3
[ 1353682-29-7 ]
[ 1226-42-2 ]
[ 1313240-82-2 ]

Yield	Reaction Conditions	Operation in experiment
95%	With potassium acetate In ethanol at 100℃; for 72h;

Reference： [1]Location in patent: experimental part Mastalerz, Michael; Sieste, Stefanie; Cenic, Mila; Oppel, Iris M. [Journal of Organic Chemistry, 2011, vol. 76, # 15, p. 6389 - 6393]

4
[ 1353682-29-7 ]
[ 122-51-0 ]
[ 1313240-78-6 ]

Yield	Reaction Conditions	Operation in experiment
98%	In dichloromethane; N,N-dimethyl-formamide at 20℃; for 22h;

Reference： [1]Location in patent: experimental part Mastalerz, Michael; Sieste, Stefanie; Cenic, Mila; Oppel, Iris M. [Journal of Organic Chemistry, 2011, vol. 76, # 15, p. 6389 - 6393]

5
[ 1353682-29-7 ]
[ 95-92-1 ]
[ 1313240-81-1 ]

Yield	Reaction Conditions	Operation in experiment
95%	With water at 100℃; for 20h;

Reference： [1]Location in patent: experimental part Mastalerz, Michael; Sieste, Stefanie; Cenic, Mila; Oppel, Iris M. [Journal of Organic Chemistry, 2011, vol. 76, # 15, p. 6389 - 6393]

6
[ 55805-80-6 ]
[ 1353682-29-7 ]

Yield	Reaction Conditions	Operation in experiment
100%	With hydrogenchloride; tin(II) chloride hydrate In ethanol; water for 24h; Reflux;
100%	With hydrogenchloride; tin(II) chloride dihdyrate In ethanol; water Reflux;
72%	With hydrogenchloride; tin(II) chloride dihdyrate In ethanol; water for 24h; Reflux;

	With hydrogenchloride; tin(ll) chloride In ethanol; water
	With hydrogenchloride; tin(II) chloride dihdyrate In ethanol; water

Reference： [1]Location in patent: experimental part Mastalerz, Michael; Sieste, Stefanie; Cenic, Mila; Oppel, Iris M. [Journal of Organic Chemistry, 2011, vol. 76, # 15, p. 6389 - 6393]
[2]Jie, Kecheng; Chen, Hao; Zhang, Pengfei; Guo, Wei; Li, Meijun; Yang, Zhenzhen; Dai, Sheng [Chemical Communications, 2018, vol. 54, # 90, p. 12706 - 12709]
[3]Klumpen; Winterstein; Papastavrou; Senker [Journal of Materials Chemistry A, 2018, vol. 6, # 43, p. 21542 - 21549]
[4]Yan, Wenqing; Yu, Xiaopeng; Yan, Tao; Wu, Doufeng; Ning, Erlong; Qi, Yi; Han, Ying-Feng; Li, Qiaowei [Chemical Communications, 2017, vol. 53, # 26, p. 3677 - 3680]
[5]Sakata, Yoko; Furukawa, Yoshiki; Akine, Shigehisa [Tetrahedron Letters, 2019, vol. 60, # 31, p. 2049 - 2053]

7
[ CAS Unavailable ]
[ 1353682-29-7 ]

Yield	Reaction Conditions	Operation in experiment
95%	With hydrogenchloride In tetrahydrofuran; water at 20℃; for 0.5h; Inert atmosphere;
	With hydrogenchloride In tetrahydrofuran; water at 20℃; for 0.5h; Inert atmosphere;

Reference： [1]Rabbani, Mohammad Gulam; Reich, Thomas E.; Kassab, Refaie M.; Jackson, Karl T.; El-Kaderi, Hani M. [Chemical Communications, 2012, vol. 48, # 8, p. 1141 - 1143]
[2]Mahmood, Javeed; Kim, Seok-Jin; Noh, Hyuk-Jun; Jung, Sun-Min; Ahmad, Ishfaq; Li, Feng; Seo, Jeong-Min; Baek, Jong-Beom [Angewandte Chemie - International Edition, 2018, vol. 57, # 13, p. 3415 - 3420][Angew. Chem., 2018, vol. 130, # 13, p. 3473 - 3478,6]

8
[ 1353682-29-7 ]
[ 530-62-1 ]
[ 1380335-67-0 ]

Yield	Reaction Conditions	Operation in experiment
71%	With potassium acetate In N,N-dimethyl-formamide at 20℃; for 96h;

Reference： [1]Location in patent: experimental part Mastalerz, Michael; Oppel, Iris M. [Angewandte Chemie - International Edition, 2012, vol. 51, # 21, p. 5252 - 5255]

9
2,3,6,7,14,15-hexaammoniumtriptycene hexahydrochloride [ No CAS ]
[ 190843-93-7 ]
[ 1536193-15-3 ]

Yield	Reaction Conditions	Operation in experiment
40%	With potassium acetate; acetic acid; In ethanol; Trichloroethylene;Reflux; Inert atmosphere;	into a 250 mL round bottom flask added the0.36g 2,3, 6, 7, 14, 15-Hexamido TriptyceneHexachloro hydrochloride, 4.3g 2, 7-Di-tert-butylpyrene-4, 5, 9, 10-Tetrone,0.502g Potassium acetate, 120 ml of trichloromethane,80 ml of ethanol and 8 ml of acetic acid. Under nitrogenprotection, heated to reflux for 12 ~ 24h, cooled at room temperature, washedtwice with 200ml saturated sodium bicarbonate solution, than again washed twice with 200 ml of saturated aqueous sodiumchloride solution, dried over anhydrous sodium sulfate, and the organic phasewas collected and dried, with 200 ~ 300 mesh silica gel column, elution twice,the first eluting agent is dichloromethane, remove the first band withun-reacted tetrone, the second eluting agent is trichloro methane: ethanol = 1:20, collect the first band, after that we get 400mg orange-red condensationproduct of Triptycene and pyrene tetrone, yield 40%.

Reference： [1]Organic Letters,2014,vol. 16,p. 704 - 707
[2]Patent: CN105254639,2016,A .Location in patent: Paragraph 0083; 0084

10
[ 1353682-29-7 ]
[ 1638611-57-0 ]
[ CAS Unavailable ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
1: 17% 2: 48%	With sodium acetate In tetrahydrofuran at 100℃; for 16h; Sealed tube; Overall yield = 86 %; Overall yield = 642 mg;	3,5-Dinitrobenzyl (+)-tris-ent-beyeran-19-oate-[16,15-e:15',16'-e':16'',15''-e'']triptyceno[2,3-b:6,7-b':14,15-b'']tripyrazine (all-syn-14) 3,5-Dinitrobenzyll (+)-tris-ent-beyeran-19-oate-[15,16-e:15',16'-e':16'',15''-e'']triptyceno[2,3-b:6,7-b:14,15-b]tripyrazine (anti,anti,syn-14) Hexaammoniumtriptycene hexachloride 4 [4] (344 mg, 0.42 mmol), 3,5-dinitrobenzyl-(-)-ent-15,16-dioxobeyeran-19-oate (10, 1.93 g, 3.76 mmol), sodium acetate (411 mg, 5.04 mmol) and THF (15 mL) were placed in a sealed tube and heated to 100 °C for 16 h. After cooling to room temperature, the reaction mixture was fractionated between H2O (150 mL) and CH2Cl2 (150 mL). The aqueous layer was extracted with CH2Cl2 (100 mL). The combined organic fractions were washed with H2O (3 x 50 mL) and brine (50 mL), dried (Na2SO4), and concentrated under reduced pressure. The crude product was purified by column chromatography on silica (A: Büchi chromatography system, cyclohexane/ethyl acetate 95:5 to 4:1 [removal of excess starting material]; B: CH2Cl2/MeOH, 99.5:0.5 [separation of isomers]). Combined yield: 642 mg (0.36 mmol, 86% % [all-syn + anti,anti,syn]) of an orange glassy solid. Chromatographic separation of isomers: anti,anti,syn 361 mg (48%) all-syn 117 mg (17%) The remaining 21% were reisolated as isomeric mixture after column chromatography.

Reference： [1]Lohoelter, Christina; Brutschy, Malte; Lubczyk, Daniel; Waldvogel, Siegfried R. [Beilstein Journal of Organic Chemistry, 2013, vol. 9, p. 2821 - 2833]

11
[ 1353682-29-7 ]
[ 1638611-58-1 ]
[ CAS Unavailable ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
1: 12% 2: 34%	With sodium acetate In tetrahydrofuran at 100℃; for 16h; Sealed tube; Overall yield = 95 %; Overall yield = 2.47 g;	4-Nitrobenzyl (+)-tris-ent-beyeran-19-oate-[16,15-e:15',16'-e':16'',15''-e'']triptyceno[2,3-b:6,7-b':14,15-b'']tripyrazine (all-syn-15) 4-Nitrobenzyl (+)-tris-ent-beyeran-19-oate-[15,16-e:15',16'-e':16'',15''-e'']triptyceno[2,3-b:6,7-b:14,15-b]tripyrazine (anti,anti,syn-15) Hexaammoniumtriptycene hexachloride 4 [4] (1.34 g, 1.63 mmol), 4-nitrobenzyl-(-)-ent-15,16-dioxobeyeran-19-oate (11, 6.86 g, 14.7 mmol), sodium acetate (1.6 g, 19.6 mmol) and THF (10 mL) were placed in a sealed tube and heated to 100 °C for 16 h. After cooling to room temperature, the reaction mixture was fractionated between H2O (150 mL) and CH2Cl2 (150 mL). The aqueous layer was extracted with CH2Cl2 (100 mL). The combined organic fractions were washed with H2O (3 x 50 mL) and brine (50 mL), dried (Na2SO4), and concentrated under reduced pressure. The crude product was purified by column chromatography on silica (A: Büchi chromatography system, cyclohexane/ethyl acetate 98:2 to 88:12 [removal of excess starting material]; B: CH2Cl2/MeOH, 99.5:0.5 [separation of isomers]). Combined yield: 2.47 g (1.55 mmol, 95% [all-syn + anti,anti,syn]) of an orange glassy solid. Chromatographic separation of isomers: anti,anti,syn 861 mg (34%) all-syn 303 mg (12%) The remaining 49% were reisolated as isomeric mixture after column chromatography.

Reference： [1]Lohoelter, Christina; Brutschy, Malte; Lubczyk, Daniel; Waldvogel, Siegfried R. [Beilstein Journal of Organic Chemistry, 2013, vol. 9, p. 2821 - 2833]

12
[ 1353682-29-7 ]
[ 1638611-60-5 ]
[ CAS Unavailable ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
1: 23% 2: 44%	With sodium acetate In tetrahydrofuran at 100℃; for 16h; Sealed tube; Overall yield = 67 %; Overall yield = 1.34 g;	Pent-4-enyl (+)-tris-ent-beyeran-19-oate-[16,15-e:15',16'-e':16'',15''-e'']triptyceno[2,3-b:6,7-b':14,15-b'']tripyrazine (all-syn-17) Pent-4-enyl (+)-tris-ent-beyeran-19-oate-[15,16-e:15',16'-e':16'',15''-e'']triptyceno[2,3-b:6,7-b:14,15-b]tripyrazine (anti,anti,syn-17) Hexaammoniumtriptycene hexachloride 4 [4] (1.17 g, 1.42 mmol), pent-4-enyl-(-)-ent-15,16-dioxobeyeran-19-oate (18, 5.12 g, 12.9 mmol), sodium acetate (1.39 g, 17.0 mmol) and THF (20 mL) were placed in a sealed tube and heated to 100 °C for 16 h. After cooling to room temperature, the reaction mixture was fractionated between H2O (150 mL) and CH2Cl2 (150 mL). The aqueous layer was extracted with CH2Cl2 (100 mL). The combined organic fractions were washed with H2O (3 x 50 mL) and brine (50 mL), dried (Na2SO4), and concentrated under reduced pressure. The crude product was purified by column chromatography on silica (A: Büchi chromatography system, cyclohexane/ethyl acetate 98:2 to 4:1 [removal of excess starting material]; B: CH2Cl2/MeOH, 99.5:0.5 to 99:1 [separation of isomers]). Combined yield: 1.34 g (0.96 mmol, 67% [all-syn + anti,anti,syn]) of a pale yellow solid. Chromatographic separation of isomers: anti,anti,syn 879 mg (44%) all-syn 461 mg (23%).

Reference： [1]Lohoelter, Christina; Brutschy, Malte; Lubczyk, Daniel; Waldvogel, Siegfried R. [Beilstein Journal of Organic Chemistry, 2013, vol. 9, p. 2821 - 2833]

13
[ CAS Unavailable ]
[ 1353682-29-7 ]
[ CAS Unavailable ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
1: 3% 2: 25%	With sodium acetate In tetrahydrofuran at 100℃; for 16h; Sealed tube; Overall yield = 59 %; Overall yield = 55 mg;	Methyl (+)-tris-ent-beyeran-19-oate-[16,15-e:15',16'-e':16'',15''-e'']triptyceno[2,3-b:6,7-b':14,15-b'']tripyrazine (all-syn-8) Methyl (+)-tris-ent-beyeran-19-oate-[15,16-e:15',16'-e':16'',15''-e'']triptyceno[2,3-b:6,7-b:14,15-b]tripyrazine (anti,anti,syn-8) Hexaammoniumtriptycene hexachloride 4 [4] (54 mg, 0.07 mmol), (+)-ent-15,16-dioxobeyeran-19-oic acid methyl ester 5b [3] (225 mg, 0.65 mmol), sodium acetate (71 mg, 0.87 mmol) and THF (2 mL) were placed in a sealed tube and heated to 100 °C for 16 h. After cooling to room temperature, the reaction mixture was fractionated between H2O (50 mL) and CH2Cl2 (50 mL). The aqueous layer was extracted with CH2Cl2 (20 mL). The combined organic fractions were washed with H2O (2 x 50 mL) and brine (50 mL), dried (Na2SO4), and concentrated under reduced pressure. The crude product was purified by column chromatography on silica (CH2Cl2/MeOH,99.5:0.5 to 99:1). Combined yield: 55 mg (0.042 mmol, 59% [all-syn + anti,anti,syn]) of an orange glassy solid. Chromatographic separation of isomers: anti,anti,syn 23 mg (25%)all-syn 3 mg (3%) The remaining 31% were reisolated as isomeric mixture after column chromatography.

Reference： [1]Lohoelter, Christina; Brutschy, Malte; Lubczyk, Daniel; Waldvogel, Siegfried R. [Beilstein Journal of Organic Chemistry, 2013, vol. 9, p. 2821 - 2833]

14
[ 879515-50-1 ]
[ 1353682-29-7 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; tin(ll) chloride In ethanol; water for 24h; Reflux;	1.5 synthesis of 2, 3, 6, 7, 14, 15-Hexamido TriptyceneHexachloro hydrochloride into a 250 mL round bottom flask added the 60 mL ofethanol, 0.52g 2, 6, 14-triamino-3, 7,15-trinitroTriptycene, 9g of stannous chloride and 30ml of concentratedhydrochloric acid, stirred, heated to refluxfor 24h, cooled at room temperature, precipitated with Buchner funnelfilter, than wash twice with 20ml of concentratedhydrochloric acid, after that we get 0.7g 2, 3, 6, 7, 14, 15-HexamidoTriptycene Hexachloro hydrochloride

Reference： [1]Current Patent Assignee: BEIJING INSTITUTE OF TECHNOLOGY - CN105254639, 2016, A Location in patent: Paragraph 0081

15
[ 1353682-29-7 ]
[ 105-07-7 ]
[ 2088259-38-3 ]

Yield	Reaction Conditions	Operation in experiment
94%	Stage #1: 2,3,6,7,14,15-hexaammoniumtriptycene hexahydrochloride; 4-cyanobenzaldehyde With hydrogenchloride; dihydrogen peroxide In water; acetonitrile at 20℃; for 3.08333h; Stage #2: With potassium hydroxide In ethanol; water at 90℃; for 24h;

Reference： [1]Chandrasekhar, Pujari; Mukhopadhyay, Arindam; Savitha, Govardhan; Moorthy, Jarugu Narasimha [Journal of Materials Chemistry A, 2017, vol. 5, # 11, p. 5402 - 5412]

16
2,3,6,7,14,15-hexaammoniumtriptycene hexahydrochloride [ No CAS ]
[ 6217-22-7 ]
C₆₈H₃₂N₆ [ No CAS ]

Reference： [1]ChemPlusChem,2019,vol. 84,p. 1239 - 1244

17
[ 107-22-2 ]
[ 1353682-29-7 ]
[ 1802914-01-7 ]

Yield	Reaction Conditions	Operation in experiment
25%	With triethylamine In methanol; chloroform; water Inert atmosphere; Reflux;	Synthesis of L2 Hexaammonium salt 1•6HCl (0.56 g, 0.80 mmol) was suspended in methanol (40 mL) and sonicated for 15min to thoroughly disperse the insoluble compound. To the resulting milky white suspension, trimethylamine(1.6 mL), chloroform (40 mL), and glyoxal solution in water (39%, 46 μl, 0.40 mmol, 0.5 eq) was added inone portion. The mixture was heated to reflux under a nitrogen atmosphere overnight. It was cooled to roomtemperature and filtered. The obtained filtrate was taken to dryness under reduced pressure to give a brownsolid. The solid was treated with dichloromethane and filtered. The resulting clear yellow filtrate was againtaken to dryness under reduced pressure to give a brown solid. The solid was washed with water (to removetrimethylamine salt). The obtained crude product was purified by column chromatography (0-10% methanolin dichloromethane) to give L2 as an orange power (37 mg, 0.10 mmol, 25%).1H NMR (400 MHz, DMSO-d6) d 8.73 (s, 2H), 7.77 (s, 2H), 6.63 (s, 4H), 5.17 (s, 2H), 4.26 (br, 8H).13C NMR (100 MHz, DMSO-d6) d 149.40, 144.09, 141.18, 134.03, 131.49, 120.13, 110.93, 51.07.HRMS (ESI-TOF) m/z exact mass [M + H]+, 367.1674, C22H18N6H requires 367.1666Anal. Calcd for C22H18N6•0.8CH3OH•0.1CH2Cl2 C, 68.67; H, 5.39; N. 20.98. Found: C, 68.95; H, 5.04; N,20.53.

Reference： [1]Sakata, Yoko; Furukawa, Yoshiki; Akine, Shigehisa [Tetrahedron Letters, 2019, vol. 60, # 31, p. 2049 - 2053]

18
[ 4437-51-8 ]
2,3,6,7,14,15-hexaammoniumtriptycene hexahydrochloride [ No CAS ]
C₂₆H₂₆N₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
53%	With triethylamine In methanol; chloroform Reflux; Inert atmosphere;	Synthesis of L3 Hexaammonium salt 1•6HCl (0.35 g, 0.50 mmol) was suspended in methanol (25 mL) and sonicated for 15min to thoroughly disperse the insoluble compound. To the resulting milky white suspension, trimethylamine(0.80 mL), chloroform (24 mL), and 3,4-hexanedione (45 μl, 0.38 mmol, 0.75 eq) was added in one portion.The mixture was heated to reflux under a nitrogen atmosphere overnight. It was cooled to room temperatureand filtered. The obtained filtrate was taken to dryness under reduced pressure to give a brown solid. Thesolid was washed with water (to remove trimethylamine salt). The obtained crude product was purified bycolumn chromatography (5-15% methanol in dichloromethane) to give L3 as an orange power (84 mg, 0.20mmol, 53%). 1H NMR (400 MHz, CD3CN) d 7.67 (s, 2H), 6.72 (s, 4H), 5.21 (s, 2H), 3.54 (br, 8H), 2.94 (q, J = 7.3 Hz,4H), 1.30 (t, J = 7.3 Hz, 6H).13C NMR (100 MHz, DMSO-d6) d 155.26, 148.03, 138.74, 134.42, 131.28, 119.64, 110.91, 51.18, 27.06,12.01.HRMS (ESI-TOF) m/z exact mass [M + H]+, 423.2297, C26H26N6H requires 423.2292Anal. Calcd for C26H26N6•0.4CH3OH•0.1CH2Cl2 C, 71.71; H, 6.31; N. 18.93. Found: C, 71.63; H, 6.03; N,18.85.

Reference： [1]Sakata, Yoko; Furukawa, Yoshiki; Akine, Shigehisa [Tetrahedron Letters, 2019, vol. 60, # 31, p. 2049 - 2053]

19
[ 1353682-29-7 ]
[ 2363173-74-2 ]
[ 2454283-14-6 ]

Yield	Reaction Conditions	Operation in experiment
65%	With acetic acid In ethanol at 20℃; Inert atmosphere; Reflux;	1.3 (3) Hexaaminotripterene hydrochloride (25mg, 0.045mmol),4-bis(4-methoxyphenyl)aminobenzoyl (150mg, 0.225mmol) was dissolved in a mixed solvent of ethanol and glacial acetic acid,Stir under nitrogen and at room temperature,It was then heated to reflux and reacted overnight.After the reaction is completed, cool to room temperature. After spin-drying the solvent, water was added to the residue, extracted with dichloromethane, and then washed with saturated brine, the organic phase was collected, dried over anhydrous sodium sulfate, the organic solvent was removed under reduced pressure, the resulting solid was separated and purified, and dried in vacuum, An organic hole-transporting material TT-OMeTPA with tripterotripyrazine as the core was obtained, 64 mg (yield: 65%).

Reference： [1]Current Patent Assignee: NANJING FORESTRY UNIVERSITY - CN111138440, 2020, A Location in patent: Paragraph 0039; 0041; 0044

20
[ 1353682-29-7 ]
[ CAS Unavailable ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
87%	With potassium acetate; acetic acid In ethanol; chloroform; water at 85℃; Inert atmosphere;

Reference： [1]Adel, Rana; Alonso-Navarro, Matías J.; Campoy-Quiles, Mariano; De La Peña, Alejandro; Gala, Elena; Gutierrez-Fernandez, Edgar; Harbuzaru, Alexandra; Martín, Jaime; Martinez-Ferrero, Eugenia; Ortiz, Rocío Ponce; Ramos, M. Mar; Segura, José L.; Stella, Marco [Journal of Materials Chemistry C, 2022, vol. 10, # 5, p. 1698 - 1710]

21
[ 1353682-29-7 ]
[ 2135748-16-0 ]
[ 2766376-07-0 ]

Yield	Reaction Conditions	Operation in experiment
75%	With acetic acid In chloroform at 85℃; for 8h; Inert atmosphere;

Reference： [1]Liu, Zhe; Song, Wenru; Yang, Shaojie; Yuan, Chengshan; Liu, Zitong; Zhang, Hao-Li; Shao, Xiangfeng [Chemistry - A European Journal, 2022, vol. 28, # 20]

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P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1353682-29-7 ] {[proInfo.proName]}

Quality Control of [ 1353682-29-7 ]

Related Doc. of [ 1353682-29-7 ]

Product Details of [ 1353682-29-7 ]

Calculated chemistry of [ 1353682-29-7 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1353682-29-7 ]

Application In Synthesis of [ 1353682-29-7 ]

[ 1353682-29-7 ] Synthesis Path-Downstream 1~21

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry