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[ CAS No. 14804-38-7 ] {[proInfo.proName]}

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Chemical Structure| 14804-38-7
Chemical Structure| 14804-38-7
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Product Details of [ 14804-38-7 ]

CAS No. :14804-38-7 MDL No. :MFCD00143259
Formula : C9H11BrO Boiling Point : -
Linear Structure Formula :- InChI Key :MMARFGDTMJBIBK-UHFFFAOYSA-N
M.W : 215.09 Pubchem ID :278654
Synonyms :

Calculated chemistry of [ 14804-38-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.57
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 3.31
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.42
Consensus Log Po/w : 3.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.6
Solubility : 0.0545 mg/ml ; 0.000253 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.142 mg/ml ; 0.000661 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0149 mg/ml ; 0.0000695 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 14804-38-7 ]

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

Application In Synthesis of [ 14804-38-7 ]

* 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 [ 14804-38-7 ]
  • Downstream synthetic route of [ 14804-38-7 ]

[ 14804-38-7 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 1004-66-6 ]
  • [ 14804-38-7 ]
Reference: [1] Journal of Chemical Research - Part S, 1998, # 10, p. 662 - 663
[2] Chemical and Pharmaceutical Bulletin, 1999, vol. 47, # 3, p. 436 - 439
[3] Synthetic Communications, 1998, vol. 28, # 8, p. 1463 - 1470
[4] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1999, vol. 38, # 5, p. 603 - 604
[5] Journal of Organic Chemistry, 1995, vol. 60, # 16, p. 5328 - 5331
[6] Tetrahedron Letters, 2003, vol. 44, # 9, p. 1815 - 1817
[7] Justus Liebigs Annalen der Chemie, 1957, vol. 608, p. 140,156
[8] Tetrahedron, 1981, vol. 37, p. 747 - 751
[9] Phosphorus, Sulfur and Silicon and the Related Elements, 1989, vol. 42, p. 211 - 222
[10] Journal of Organic Chemistry, 1953, vol. 18, p. 83,87
[11] Patent: US5120843, 1992, A,
[12] Patent: US5489593, 1996, A,
  • 2
  • [ 2374-05-2 ]
  • [ 77-78-1 ]
  • [ 14804-38-7 ]
Reference: [1] Tetrahedron Letters, 1989, vol. 30, # 6, p. 735 - 738
[2] Journal of Organic Chemistry, 1953, vol. 18, p. 83,87
  • 3
  • [ 2374-05-2 ]
  • [ 74-88-4 ]
  • [ 14804-38-7 ]
Reference: [1] Journal of Organic Chemistry, 2010, vol. 75, # 16, p. 5643 - 5660
[2] Angewandte Chemie - International Edition, 2012, vol. 51, # 19, p. 4586 - 4590
  • 4
  • [ 2374-05-2 ]
  • [ 14804-38-7 ]
Reference: [1] Patent: US6573289, 2003, B1,
  • 5
  • [ 39785-37-0 ]
  • [ 14804-38-7 ]
Reference: [1] Journal of Organic Chemistry, 1953, vol. 18, p. 83,87
  • 6
  • [ 2423-71-4 ]
  • [ 14804-38-7 ]
Reference: [1] Journal of Organic Chemistry, 1953, vol. 18, p. 83,87
  • 7
  • [ 14804-39-8 ]
  • [ 14804-38-7 ]
Reference: [1] Journal of Organic Chemistry, 1953, vol. 18, p. 83,87
  • 8
  • [ 104-92-7 ]
  • [ 14804-38-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1939, vol. <5> 6, p. 1025,1033
  • 9
  • [ 14804-31-0 ]
  • [ 14804-38-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1939, vol. <5> 6, p. 1025,1033
  • 10
  • [ 7017-52-9 ]
  • [ 14804-38-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1939, vol. <5> 6, p. 1025,1033
  • 11
  • [ 14804-38-7 ]
  • [ 21553-46-8 ]
Reference: [1] Journal of the Chemical Society, 1956, p. 2455,246
  • 12
  • [ 14804-38-7 ]
  • [ 152775-45-6 ]
YieldReaction ConditionsOperation in experiment
97% at 136℃; 5-Bromo-2-methoxy-l,3-dimethylbenzene (294 mL, 1841.12 mmol) and copper(I) cyanide (196 g, 2189.09 mmol) were added to N,N-dimethylformamide (1700 mL) and the resulting mixture heated at 136 0C overnight. The mixture was allowed to attain r.t. and then poured into a solution of ammonia (25percent in water, 1 L) and water (1 L). Toluene (2 L) was added and the mixture was stirred for 20 min, then the organic phase was separated, filtered and concentrated. The residue was purified by gradient column chromatography over silica, eluting with 0-50percent ethylacetate in heptanes. The desired fractions were evaporated to give the title compound (289 g, 97percent yield): 1H-NMR (500 MHz, CDCl3) δ 2.43 (s, 7 H), 3.89 (s, 3 H), 7.46 (s, 2 H); MS (CI+) m/z 162 [M+ 1]+.
Reference: [1] Patent: WO2011/2407, 2011, A1, . Location in patent: Page/Page column 74-75
[2] Journal of Organic Chemistry, 2010, vol. 75, # 16, p. 5643 - 5660
  • 13
  • [ 14804-38-7 ]
  • [ 544-92-3 ]
  • [ 152775-45-6 ]
Reference: [1] Organic Letters, 2008, vol. 10, # 23, p. 5429 - 5432
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