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[ CAS No. 374633-33-7 ] {[proInfo.proName]}

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Chemical Structure| 374633-33-7
Chemical Structure| 374633-33-7
Structure of 374633-33-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 374633-33-7 ]

CAS No. :374633-33-7 MDL No. :MFCD03095217
Formula : C6H6BrNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :NYYSVYAQWWOZFG-UHFFFAOYSA-N
M.W : 188.02 Pubchem ID :2734419
Synonyms :

Calculated chemistry of [ 374633-33-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.93
TPSA : 33.12 ?2

Pharmacokinetics

GI absorption : High
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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.368 mg/ml ; 0.00196 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 1.08 mg/ml ; 0.00577 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.383 mg/ml ; 0.00204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 374633-33-7 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 374633-33-7 ]

* 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 [ 374633-33-7 ]

[ 374633-33-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 374633-33-7 ]
  • [ 856834-95-2 ]
Reference: [1] Patent: WO2015/89192, 2015, A1,
[2] Patent: WO2016/37005, 2016, A1,
[3] Patent: WO2008/101682, 2008, A2,
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