[ CAS No. 5369-19-7 ] {[proInfo.proName]}

Name: 5369-19-7|3-(tert-Butyl)aniline|98%
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SKU: A136818
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Quality Control of [ 5369-19-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 5369-19-7 ]

SDS Specification

Alternatived Products of [ 5369-19-7 ]

Product Details of [ 5369-19-7 ]

CAS No. :	5369-19-7	MDL No. :	MFCD00125078
Formula :	C₁₀H₁₅N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DPKTVUKEPNBABS-UHFFFAOYSA-N
M.W :	149.23	Pubchem ID :	79334
Synonyms :

Calculated chemistry of [ 5369-19-7 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.12
TPSA :	26.02 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	2.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.158 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.0987 mg/ml ; 0.000661 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.0881 mg/ml ; 0.00059 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Safety of [ 5369-19-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 5369-19-7 ]

* 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.

Upstream synthesis route of [ 5369-19-7 ]
Downstream synthetic route of [ 5369-19-7 ]

[ 5369-19-7 ] Synthesis Path-Upstream 1~15

1
[ 70729-05-4 ]
[ 5369-19-7 ]

Yield	Reaction Conditions	Operation in experiment
95%	With palladium 10% on activated carbon; hydrazine hydrate In methanol at 120℃; for 0.25 h; Microwave irradiation; Sealed tube	General procedure: To amixture of halogenated nitroarene (1 mmol), Pd/C(10percent),and MeOH (5 mL) was added NH2NH2·H2O (10 mmol), andthe resulting solution was heated at 120 °C by BiotageInitiator Classic microwave synthesizer for 15 min. Themixture was filtered and condensed in vacuo. The crudematerial was purified by flash column chromatographyusing hexanes and EtOAc.

Reference： [1] Tetrahedron Letters, 2000, vol. 41, # 21, p. 4065 - 4068
[2] Synlett, 2014, vol. 25, # 10, p. 1403 - 1408

2
[ 58574-05-3 ]
[ 5369-19-7 ]

Reference： [1] Patent: CN105198710, 2017, B, . Location in patent: Paragraph 0021; 0023

3
[ 4534-70-7 ]
[ 5369-19-7 ]

Reference： [1] Patent: US4355180, 1982, A,

4
[ 70729-05-4 ]
[ 5369-19-7 ]
[ 261711-70-0 ]

Reference： [1] Patent: US6528510, 2003, B1,

5
[ 83451-66-5 ]
[ 7440-05-3 ]
[ 5369-19-7 ]

Reference： [1] Patent: US4429155, 1984, A,

6
[ 15516-64-0 ]
[ 5369-19-7 ]

Reference： [1] Chemical Communications, 2017, vol. 53, # 7, p. 1261 - 1264

7
[ 253185-03-4 ]
[ 5369-19-7 ]
[ 769-92-6 ]
[ 6310-21-0 ]

Reference： [1] Journal of Organic Chemistry, 1984, vol. 49, # 23, p. 4479 - 4482
[2] Journal of Organic Chemistry, 1984, vol. 49, # 23, p. 4479 - 4482

8
[ 17082-12-1 ]
[ 5369-19-7 ]

Reference： [1] Chemical Communications, 2017, vol. 53, # 7, p. 1261 - 1264

9
[ 62-53-3 ]
[ 5369-19-7 ]

Reference： [1] Chemical Communications, 2017, vol. 53, # 7, p. 1261 - 1264

10
[ 3972-56-3 ]
[ 5369-19-7 ]

Reference： [1] Patent: CN105198710, 2017, B,

11
[ 23132-52-7 ]
[ 5369-19-7 ]

Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1952, vol. 71, p. 321,338

12
[ 6310-19-6 ]
[ 5369-19-7 ]

Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1952, vol. 71, p. 321,338

13
[ 253185-03-4 ]
[ 5369-19-7 ]
[ 769-92-6 ]
[ 6310-21-0 ]

Reference： [1] Journal of Organic Chemistry, 1984, vol. 49, # 23, p. 4479 - 4482
[2] Journal of Organic Chemistry, 1984, vol. 49, # 23, p. 4479 - 4482

14
[ 5369-19-7 ]
[ 118-91-2 ]
[ 17332-54-6 ]

Reference： [1] Chemical Communications, 2006, # 40, p. 4242 - 4244
[2] Journal of Organic Chemistry, 2006, vol. 71, # 1, p. 142 - 149
[3] Journal of Medicinal and Pharmaceutical Chemistry, 1962, vol. 5, p. 54 - 63

15
[ 5369-19-7 ]
[ 68176-57-8 ]

Reference： [1] Chemische Berichte, 1888, vol. 21, p. 2956

[ 5369-19-7 ] Synthesis Path-Downstream 1~88

1
[ 461-49-4 ]
[ 5369-19-7 ]
3-tert-butyl-N-(3,3-difluoro-propyl)-aniline [ No CAS ]

Reference： [1]Industrial and Engineering Chemistry,1954,vol. 46,p. 2213,2217

2
[ 23132-52-7 ]
[ 5369-19-7 ]

Reference： [1]Recueil des Travaux Chimiques des Pays-Bas,1952,vol. 71,p. 321,338

3
[ 5369-19-7 ]
[ 701-26-8 ]

Yield	Reaction Conditions	Operation in experiment
71%	With tetrafluoroboric acid; at 25℃; for 0.5h;	To 40percent fluoroboric acid (40 mL) was added <strong>[5369-19-7]3-tert-butylaniline</strong> (5.5 g, 37 mmol) portion- wise. The mixture was stirred at 25 °C for 0.5 hour and then cooled to 0 °C. Sodium nitrite (4.1 g, 59 mmol) in water (10 mL) was added, and the solution was stirred at 0 °C for 0.5 hour and at 25°C for 20 mins, resulting in formation of a sold. The solid was collected by filtration, washed with 40percent fluoroboric acid (10 mL), ethanol (5 mL) and n-hexane (10 mL), dried, dissolved in tetrahydrofuran (60 mL) and stirred at 40 °C for 12 hours. On completion, the mixture was concentrated, and the residue was purified by silica gel chromatography [petroleum ether: ethyl acetate = 1:0] to afford compound A- 17 (4.0 g, 71percent yield) as a yellow oil

Reference： [1]Patent: WO2016/201096,2016,A1 .Location in patent: Paragraph 00225
[2]Chemische Berichte,1962,vol. 95,p. 1921 - 1942
[3]Chemistry - A European Journal,2018,vol. 24,p. 14933 - 14937

4
[ 253185-03-4 ]
[ 5369-19-7 ]
[ 769-92-6 ]
[ 6310-21-0 ]

Reference： [1]Journal of Organic Chemistry,1984,vol. 49,p. 4479 - 4482
[2]Journal of Organic Chemistry,1984,vol. 49,p. 4479 - 4482

5
[ 13170-28-0 ]
[ 5369-19-7 ]
[ 119435-75-5 ]

Reference： [1]Journal of Medicinal Chemistry,1989,vol. 32,p. 1098 - 1108

6
[ 5369-19-7 ]
[ 96344-44-4 ]
7-tert. butyl-1,2,3,4-tetrahydroquinoline [ No CAS ]

Reference： [1]Monatshefte fur Chemie,1984,vol. 115,p. 1219 - 1228
[2]Monatshefte fur Chemie,1984,vol. 115,p. 1219 - 1228

7
[ 5369-19-7 ]
[ 108-24-7 ]
[ 96344-44-4 ]
1-(7-tert-Butyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone [ No CAS ]

Reference： [1]Monatshefte fur Chemie,1984,vol. 115,p. 1219 - 1228

8
[ 5369-19-7 ]
[ 151-50-8 ]
[ 100-52-7 ]
[ 88485-91-0 ]

Reference： [1]Pharmazie,1983,vol. 38,p. 449 - 452

9
[ 5369-19-7 ]
[ 122-51-0 ]
[ 762-04-9 ]
[(3-tert-butyl-phenylamino)-(diethoxy-phosphoryl)-methyl]-phosphonic acid diethyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 6128 - 6139

10
1,2-bis(3-tert-butylphenyl)diazene [ No CAS ]
[ 5369-19-7 ]

Yield	Reaction Conditions	Operation in experiment
94%	With iron; acetic acid; In ethanol; at 20℃; for 24h;Inert atmosphere;	294 mg (1 mmol) of 3,3'-di-tert-butylazobenzene was added to the reaction tube,Iron powder 224mg (4 mmol), Acetic acid 0.5mL,Ethanol 20mL,Under nitrogen conditions,Stirred at room temperature for 24 hours,After the reaction,Column chromatography,The target product, 3-tert-butylaniline, 280 mg,The yield was 94percent.

Reference： [1]Patent: CN106349082,2017,A .Location in patent: Paragraph 0009
[2]Chemical Communications,2006,p. 4242 - 4244

11
[ 5369-19-7 ]
[ 87-13-8 ]
[ 82121-12-8 ]

Yield	Reaction Conditions	Operation in experiment
47%	In diphenylether; at 60 - 250℃; for 2.75h;	A mixture of <strong>[5369-19-7]3-tert-butylaniline</strong> (5.30 g, 35.5 mmol) and diethyl ethoxymethylenemalonate (10.2 g, 47.30 mmol) were heated at 60 0C for 15 min. then 1 hour at 120 0C. After the generated ethanol was evaporated in vacuo, the crude oil was added dropwise to boiling diphenylether (150 ml) at 200-2500C and the mixture was stirred at 25O0C for 90 min. After cooling to room temperature, the mixture was diluted with hexane (ca. 200 ml) and the precipitate solid was collected to give (4.55 g, 47 percent) of the title compound as a slightly yellow solid. The compound was used for the next step without the determination of NMR, MS for hard solids.

Reference： [1]Patent: WO2008/7211,2008,A1 .Location in patent: Page/Page column 49

12
[ 916520-71-3 ]
[ 5369-19-7 ]
C₂₃H₂₅N₃O₂ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 4664 - 4669

13
[ 5369-19-7 ]
[ 916241-16-2 ]

Reference： [1]Chemical Communications,2006,p. 4242 - 4244

14
[ 5369-19-7 ]
4-[4-(3-tert-butyl-phenylamino)-phthalazin-1-yl]-benzamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 4696 - 4698

15
[ 3972-65-4 ]
MeSeX [ No CAS ]
[ 5369-19-7 ]

Reference： [1]Tetrahedron Letters,2000,vol. 41,p. 4065 - 4068

16
[ 5369-19-7 ]
[ 142564-53-2 ]

Reference： [1]Organic Letters,2000,vol. 2,p. 1069 - 1072
[2]Chemische Berichte,1888,vol. 21,p. 2956

17
[ 5369-19-7 ]
[ 261712-09-8 ]