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[ CAS No. 629-03-8 ] {[proInfo.proName]}

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Product Details of [ 629-03-8 ]

CAS No. :629-03-8 MDL No. :MFCD00000272
Formula : C6H12Br2 Boiling Point : -
Linear Structure Formula :- InChI Key :SGRHVVLXEBNBDV-UHFFFAOYSA-N
M.W : 243.97 Pubchem ID :12368
Synonyms :

Calculated chemistry of [ 629-03-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.7
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.76
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 3.34
Log Po/w (MLOGP) : 3.61
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 3.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.233 mg/ml ; 0.000956 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.352 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.0234 mg/ml ; 0.0000957 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.16

Safety of [ 629-03-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P305+P351+P338 UN#:3082
Hazard Statements:H302+H332-H317-H318-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 629-03-8 ]

* 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 [ 629-03-8 ]
  • Downstream synthetic route of [ 629-03-8 ]

[ 629-03-8 ] Synthesis Path-Upstream   1~26

  • 1
  • [ 629-03-8 ]
  • [ 2695-47-8 ]
YieldReaction ConditionsOperation in experiment
79% With potassium <i>tert</i>-butylate In tetrahydrofuran for 16 h; Inert atmosphere; Reflux General procedure: To a stirred solution of n-dibromoalkane (1 equiv.) in anhydrous THF (0.1M) under an argon atmosphere was added tert-BuOK (1.15 equiv.) in portionwise over 30 min. After being stirred under reflux for 16h, the reaction was cooled and subsequently quenched with water. The resulting mixture was then diluted with diethylether, and the layers were separated. The aqueous layer was extracted several times with diethylether, and the combined organic layers were washed with brine, dried over anhydrous Na2SO4, filtered and concentrated under reduced pressure. The resultant crude product was purified by flash column chromatography over silica gel using petroleum ether as eluent to afford the desired product. 2.3.1 6-Bromo-1-hexene 3 The title compound was synthesized from 1,6-dibromohexane (8.1 g, 33.6 mmol) following the above protocol. Yield: 4.3 g (79percent), colorless oil. Rf: 0.71 (n-hexane 100percent, visualized with KMnO4 solution). 1H NMR (CDCl3, 500 MHz, ppm): δ 5.79 (ddt, J = 17.0, 10.2, 6.7 Hz, 1H), 5.02 (ddd, J = 17.1, 3.5, 1.6 Hz, 1H), 4.97 (ddt, J = 10.2, 2.2, 1.2 Hz, 1H), 3.41 (t, J = 6.8 Hz, 2H), 2.13 – 2.05 (m, 2H), 1.92 – 1.83 (m, 2H), 1.54 (tt, J = 9.3, 6.6 Hz, 2H). 13C NMR (CDCl3, 126 MHz, ppm): δ 138.27, 115.14, 33.87, 32.95, 32.29, 27.48.
Reference: [1] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 14, p. 4047 - 4057
[2] Synthetic Communications, 2001, vol. 31, # 9, p. 1367 - 1371
[3] Synthesis, 1984, # 10, p. 885
[4] Journal of the American Chemical Society, 1992, vol. 114, # 8, p. 3044 - 3051
[5] Chemistry - A European Journal, 2013, vol. 19, # 3, p. 1002 - 1012
[6] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1986, p. 1431 - 1438
[7] Journal of the American Chemical Society, 2006, vol. 128, # 14, p. 4506 - 4507
[8] Journal of the American Chemical Society, 2007, vol. 129, # 10, p. 2938 - 2953
[9] Journal of Organic Chemistry, 1995, vol. 60, # 8, p. 2456 - 2460
[10] Patent: US5932075, 1999, A,
[11] Chemische Berichte, 1992, vol. 125, # 9, p. 2119 - 2128
[12] Chemistry - A European Journal, 2009, vol. 15, # 34, p. 8533 - 8541
[13] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2010, vol. 65, # 3, p. 414 - 424
[14] Molecular Crystals and Liquid Crystals, 2012, vol. 552, p. 33 - 42
[15] Dalton Transactions, 2017, vol. 46, # 1, p. 221 - 226
  • 2
  • [ 629-03-8 ]
  • [ 1608-26-0 ]
  • [ 2695-47-8 ]
Reference: [1] Patent: US5495037, 1996, A,
  • 3
  • [ 629-11-8 ]
  • [ 629-03-8 ]
YieldReaction ConditionsOperation in experiment
97% With N-Bromosuccinimide; triphenylphosphine In dichloromethane at -78 - 20℃; for 12 h; Darkness General procedure: NBS (534 mg, 3 mmol) was dissolved in CH2Cl2 (10 mL) contained in a 50 mL flask. Ph3P (786 mg, 3 mmol) and 9 (1 mmol) were added sequentially dropwise into the NBS solution at –78 °C. The reaction mixture was stirred in the dark at r.t. for 12 h and the progression of the reaction was monitored by TLC (eluent: PE–EtOAc, 20:1). The mixture was then concentrated in vacuo and the product 11 was isolatedby flash chromatography on a silica gel column (eluent: PE–EtOAc, 30:1).
Reference: [1] Synthesis (Germany), 2015, vol. 47, # 8, p. 1154 - 1162
[2] Journal of the American Chemical Society, 1936, vol. 58, p. 488
[3] Archiv der Pharmazie (Weinheim, Germany), 1935, p. 323[4] Zhurnal Obshchei Khimii, 1935, vol. 5, p. 1508
[5] Journal of the Chemical Society, 1948, p. 46
[6] Org.Synth.Coll.Vol.III&lt;1955&gt;228,
[7] Monatshefte fuer Chemie, 1932, vol. 61, p. 221
[8] Chemische Berichte, 1944, vol. 77/79, p. 669,673[9] Monatshefte fuer Chemie, 1947, vol. 77, p. 259,262
[10] Monatshefte fuer Chemie, 1927, vol. 48, p. 524,729
[11] Journal fuer Praktische Chemie (Leipzig), 1960, vol. 10, p. 265 - 289
[12] Journal of the American Chemical Society, 1944, vol. 66, p. 1821
[13] Chemical and Pharmaceutical Bulletin, 1961, vol. 9, p. 485 - 491
[14] Bulletin of the Chemical Society of Japan, 1971, vol. 44, p. 177 - 184
[15] Tetrahedron, 1977, vol. 33, p. 19 - 25
  • 4
  • [ 32315-10-9 ]
  • [ 292638-85-8 ]
  • [ 349553-73-7 ]
  • [ 629-03-8 ]
YieldReaction ConditionsOperation in experiment
40% With N-ethyl-N,N-diisopropylamine In dichloromethane Triphosgene (1.3 g, 4.3 mmol) was dissolved in anhydrous CH2Cl2 (20 mL).
A mixture of 6-azidohexylamine (1) (1.6 g, 12 mmol) and N,N-diisopropylethylamine (DIEA, 2.4 mL, 13.8 mmol) in anhydrous CH2Cl2 (35 mL) was added dropwise to the stirred solution of triphosgene over a period of 7 h using a syringe pump.
After further stirring for 2 h, a solution of (2) (6.4 g, 13 mmol) and DIEA (2.7 mL, 15.2 mmol) in anhydrous CH2Cl2 (20 mL) was added.
The reaction mixture was stirred for 4 h at room temperature under nitrogen, and washed with 0.5 M HCl and brine.
The organic layer was then dried over anhydrous MgSO4, and the solvent was removed by evacuation.
Purification with column chromatography (silica, 1:1 EtOAc/hexane) yielded colorless oil (3.0 g, 40percent).
1H NMR (CDCl3, 300 MHz): δ 1.45 (s, (CH3)3C, 27H); 1.36-1.58 (m, CH2CH2CH2CH2, 8H); 2.46 (t, CH2CH2O, J=6.4 Hz, 6H), 3.13 (m, CONHCH2, 2H), 3.26 (t, N3CH2, J=6.9 Hz, 2H), 3.64-3.76 (m, CCH2O and CH2CH2O, 12H); 5.00 (t, CH2NHCO, J=6.7 Hz, 1H), 5.29 (s, CONHC, 1H).
13C NMR (CDCl3, 75 MHz): δ 26.52, 26.54, 28.81, 30.26 (CH2CH2CH2CH2); 28.14 ((CH3)3C); 36.20 (CH2CH2O); 39.86 (CONHCH2); 51.40 (N3CH2); 58.81 (CCH2O); 67.16 (CH2CH2O); 69.23 (CCH2O); 80.58 ((CH3)3C); 157.96 (NHCONH); 171.26 (COOt-Bu).
FAB-MS: 674.26 (M+).
Reference: [1] Patent: US8673621, 2014, B2, . Location in patent: Page/Page column
  • 5
  • [ 1110667-69-0 ]
  • [ 629-03-8 ]
  • [ 57978-00-4 ]
Reference: [1] Synthesis, 2008, # 22, p. 3565 - 3568
  • 6
  • [ 629-11-8 ]
  • [ 629-03-8 ]
  • [ 4286-55-9 ]
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 18, p. 5837 - 5838
[2] Chemistry and Physics of Lipids, 1994, vol. 71, # 2, p. 145 - 162
  • 7
  • [ 1110667-72-5 ]
  • [ 629-03-8 ]
  • [ 4286-55-9 ]
  • [ 1110667-79-2 ]
  • [ 1110667-78-1 ]
Reference: [1] Synthesis, 2008, # 22, p. 3565 - 3568
  • 8
  • [ 1110667-72-5 ]
  • [ 629-03-8 ]
  • [ 4286-55-9 ]
  • [ 1110667-78-1 ]
Reference: [1] Synthesis, 2008, # 22, p. 3565 - 3568
  • 9
  • [ 1110667-75-8 ]
  • [ 629-03-8 ]
  • [ 53963-10-3 ]
  • [ 4286-55-9 ]
  • [ 1110667-79-2 ]
Reference: [1] Synthesis, 2008, # 22, p. 3565 - 3568
  • 10
  • [ 1110667-76-9 ]
  • [ 629-03-8 ]
  • [ 4286-55-9 ]
  • [ 18173-64-3 ]
  • [ 129368-70-3 ]
Reference: [1] Synthesis, 2008, # 22, p. 3565 - 3568
  • 11
  • [ 592-42-7 ]
  • [ 629-03-8 ]
Reference: [1] Journal of Organic Chemistry, 1942, vol. 7, p. 482
  • 12
  • [ 141-28-6 ]
  • [ 629-03-8 ]
Reference: [1] Monatshefte fuer Chemie, 1927, vol. 48, p. 524,729
  • 13
  • [ 592-42-7 ]
  • [ 10035-10-6 ]
  • [ 629-03-8 ]
Reference: [1] Journal of Organic Chemistry, 1942, vol. 7, p. 482
  • 14
  • [ 629-11-8 ]
  • [ 10035-10-6 ]
  • [ 629-03-8 ]
Reference: [1] Monatshefte fuer Chemie, 1927, vol. 48, p. 524,729
  • 15
  • [ 4161-35-7 ]
  • [ 10035-10-6 ]
  • [ 629-03-8 ]
Reference: [1] Monatshefte fuer Chemie, 1947, vol. 77, p. 261
  • 16
  • [ 5326-21-6 ]
  • [ 7789-69-7 ]
  • [ 629-03-8 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 2020
  • 17
  • [ 629-03-8 ]
  • [ 629-09-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 36, p. 11564 - 11568[2] Angew. Chem., 2018, vol. 130, # 36, p. 11738 - 11742,5
[3] Journal fuer Praktische Chemie (Leipzig), 1960, vol. 10, p. 265 - 289
[4] Journal of Chemical Research, Miniprint, 1983, # 1, p. 101 - 132
[5] Patent: US5272167, 1993, A,
[6] Patent: US4851423, 1989, A,
  • 18
  • [ 629-03-8 ]
  • [ 629-09-4 ]
  • [ 155345-54-3 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 23, p. 5529 - 5534
  • 19
  • [ 629-03-8 ]
  • [ 4549-32-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1910, vol. &lt;4&gt; 7, p. 330[2] Bulletin de la Societe Chimique de France, 1913, vol. &lt;4&gt; 13, p. 520
  • 20
  • [ 629-03-8 ]
  • [ 74-89-5 ]
  • [ 13093-04-4 ]
Reference: [1] Patent: US2334782, 1941, ,
[2] Patent: US2334782, 1941, ,
  • 21
  • [ 629-03-8 ]
  • [ 1730-25-2 ]
  • [ 89359-54-6 ]
Reference: [1] Journal of the Chinese Chemical Society, 2012, vol. 59, # 3, p. 389 - 393
[2] Synthetic Communications, 1994, vol. 24, # 11, p. 1557 - 1564
  • 22
  • [ 629-03-8 ]
  • [ 17696-11-6 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1956, p. 1345,1350
  • 23
  • [ 629-03-8 ]
  • [ 29823-21-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1956, p. 1345,1350
  • 24
  • [ 629-03-8 ]
  • [ 829-85-6 ]
  • [ 19845-69-3 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 46, p. 8373 - 7377
[2] Phosphorus, Sulfur and Silicon and the Related Elements, 2004, vol. 179, # 2, p. 277 - 283
  • 25
  • [ 629-03-8 ]
  • [ 75-50-3 ]
  • [ 55-97-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 9, p. 2998 - 3003
[2] Patent: US2006/36120, 2006, A1, . Location in patent: Page/Page column 4
[3] RSC Advances, 2014, vol. 4, # 91, p. 49846 - 49849
[4] Patent: CN105017032, 2017, B, . Location in patent: Paragraph 0059; 0060; 0061
  • 26
  • [ 629-03-8 ]
  • [ 142356-33-0 ]
Reference: [1] Patent: WO2014/143672, 2014, A1,
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