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[ CAS No. 6320-40-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6320-40-7
Chemical Structure| 6320-40-7
Chemical Structure| 6320-40-7
Structure of 6320-40-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6320-40-7 ]

CAS No. :6320-40-7 MDL No. :MFCD00013527
Formula : C7H5Br3 Boiling Point : -
Linear Structure Formula :- InChI Key :BFRIZWKDNUHPHL-UHFFFAOYSA-N
M.W : 328.83 Pubchem ID :33916
Synonyms :

Calculated chemistry of [ 6320-40-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.51
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.84
Log Po/w (XLOGP3) : 4.36
Log Po/w (WLOGP) : 4.28
Log Po/w (MLOGP) : 4.8
Log Po/w (SILICOS-IT) : 4.32
Consensus Log Po/w : 4.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.07
Solubility : 0.0028 mg/ml ; 0.00000852 mol/l
Class : Moderately soluble
Log S (Ali) : -4.08
Solubility : 0.0276 mg/ml ; 0.000084 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.32
Solubility : 0.00159 mg/ml ; 0.00000484 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 6320-40-7 ]

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 [ 6320-40-7 ]

* 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 [ 6320-40-7 ]
  • Downstream synthetic route of [ 6320-40-7 ]

[ 6320-40-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 6320-40-7 ]
  • [ 633-12-5 ]
Reference: [1] Journal of the Chemical Society, 1914, vol. 105, p. 515
[2] Journal fuer Praktische Chemie (Leipzig), 1935, vol. <2> 142, p. 291,299
  • 2
  • [ 108-88-3 ]
  • [ 87-83-2 ]
  • [ 6320-40-7 ]
  • [ 116779-85-2 ]
  • [ 93701-30-5 ]
  • [ 140141-58-8 ]
Reference: [1] Patent: WO2006/8738, 2006, A1, . Location in patent: Page/Page column 15-16
[2] Patent: WO2006/8738, 2006, A1, . Location in patent: Page/Page column 16-17
  • 3
  • [ 71642-16-5 ]
  • [ 6320-40-7 ]
Reference: [1] American Journal of Pharmacy and the Sciences Supporting Public Health (1937-1978), 1935, vol. 107, p. 242
[2] American Journal of Pharmacy and the Sciences Supporting Public Health (1937-1978), 1935, vol. 107, p. 242
[3] Chemische Berichte, 1939, vol. 72, p. 511,515
[4] Acta Academiae Aboensis, Series B: Mathematica et Physica, 1939, vol. 12, # 1, p. 3,11[5] Acta Academiae Aboensis, Series B: Mathematica et Physica, 1939, vol. 12, # 7, p. 3,24
[6] Chemische Berichte, 1880, vol. 13, p. 963[7] Chemische Berichte, 1881, vol. 14, p. 417
[8] Justus Liebigs Annalen der Chemie, 1873, vol. 168, p. 153[9] Justus Liebigs Annalen der Chemie, 1878, vol. 192, p. 202
[10] Journal of Organic Chemistry, 1995, vol. 60, # 6, p. 1713 - 1719
  • 4
  • [ 13194-73-5 ]
  • [ 6320-40-7 ]
Reference: [1] Acta Academiae Aboensis, Series B: Mathematica et Physica, 1939, vol. 12, # 1, p. 3,11[2] Acta Academiae Aboensis, Series B: Mathematica et Physica, 1939, vol. 12, # 7, p. 3,24
  • 5
  • [ 22230-45-1 ]
  • [ 6320-40-7 ]
Reference: [1] Acta Academiae Aboensis, Series B: Mathematica et Physica, 1939, vol. 12, # 1, p. 3,11[2] Acta Academiae Aboensis, Series B: Mathematica et Physica, 1939, vol. 12, # 7, p. 3,24
  • 6
  • [ 39664-46-5 ]
  • [ 6320-40-7 ]
Reference: [1] Acta Academiae Aboensis, Series B: Mathematica et Physica, 1939, vol. 12, # 1, p. 3,11[2] Acta Academiae Aboensis, Series B: Mathematica et Physica, 1939, vol. 12, # 7, p. 3,24
  • 7
  • [ 679834-22-1 ]
  • [ 6320-40-7 ]
Reference: [1] Acta Academiae Aboensis, Series B: Mathematica et Physica, 1939, vol. 12, # 1, p. 3,11[2] Acta Academiae Aboensis, Series B: Mathematica et Physica, 1939, vol. 12, # 7, p. 3,24
  • 8
  • [ 873971-72-3 ]
  • [ 6320-40-7 ]
Reference: [1] Acta Academiae Aboensis, Series B: Mathematica et Physica, 1939, vol. 12, # 1, p. 3,11[2] Acta Academiae Aboensis, Series B: Mathematica et Physica, 1939, vol. 12, # 7, p. 3,24
  • 9
  • [ 857007-53-5 ]
  • [ 6320-40-7 ]
Reference: [1] Acta Academiae Aboensis, Series B: Mathematica et Physica, 1939, vol. 12, # 1, p. 3,11[2] Acta Academiae Aboensis, Series B: Mathematica et Physica, 1939, vol. 12, # 7, p. 3,24
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