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[ CAS No. 39178-60-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 39178-60-4
Chemical Structure| 39178-60-4
Chemical Structure| 39178-60-4
Structure of 39178-60-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39178-60-4 ]

CAS No. :39178-60-4 MDL No. :MFCD11044830
Formula : C10H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :IXCGZKOZXSKKFI-UHFFFAOYSA-N
M.W :225.08 Pubchem ID :12247482
Synonyms :

Calculated chemistry of [ 39178-60-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.69
TPSA : 13.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 3.85
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 2.89
Log Po/w (SILICOS-IT) : 3.85
Consensus Log Po/w : 3.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.15
Solubility : 0.0159 mg/ml ; 0.0000708 mol/l
Class : Moderately soluble
Log S (Ali) : -3.82
Solubility : 0.0339 mg/ml ; 0.000151 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.94
Solubility : 0.0026 mg/ml ; 0.0000115 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.34

Safety of [ 39178-60-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 39178-60-4 ]

* 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 [ 39178-60-4 ]
  • Downstream synthetic route of [ 39178-60-4 ]

[ 39178-60-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 38220-75-6 ]
  • [ 39178-60-4 ]
Reference: [1] Patent: US6348474, 2002, B1, . Location in patent: Page column 70
  • 2
  • [ 1761-61-1 ]
  • [ 39178-60-4 ]
Reference: [1] Patent: US6348474, 2002, B1,
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