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[ CAS No. 32664-13-4 ]

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3d Animation Molecule Structure of 32664-13-4
Chemical Structure| 32664-13-4
Chemical Structure| 32664-13-4
Structure of 32664-13-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 32664-13-4 ]

CAS No. :32664-13-4 MDL No. :MFCD04108263
Formula : C11H12BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :XLCYXINIUJNTPF-UHFFFAOYSA-N
M.W :254.12 Pubchem ID :289296
Synonyms :

Calculated chemistry of [ 32664-13-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.36
TPSA : 21.59 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 2.74
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 3.14
Log Po/w (SILICOS-IT) : 4.1
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.103 mg/ml ; 0.000405 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.361 mg/ml ; 0.00142 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.62
Solubility : 0.00608 mg/ml ; 0.0000239 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.92

Safety of [ 32664-13-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 32664-13-4 ]

* 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 [ 32664-13-4 ]
  • Downstream synthetic route of [ 32664-13-4 ]

[ 32664-13-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 32664-13-4 ]
  • [ 37663-46-0 ]
Reference: [1] Journal of Organic Chemistry, 1975, vol. 40, # 10, p. 1427 - 1433
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