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[ CAS No. 932-32-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 932-32-1
Chemical Structure| 932-32-1
Structure of 932-32-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 932-32-1 ]

CAS No. :932-32-1 MDL No. :MFCD00045170
Formula : C7H8ClN Boiling Point : -
Linear Structure Formula :- InChI Key :WGNNILPYHCKCFF-UHFFFAOYSA-N
M.W : 141.60 Pubchem ID :136736
Synonyms :

Calculated chemistry of [ 932-32-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.76
TPSA : 12.03 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) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 2.53
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 2.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.258 mg/ml ; 0.00182 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.527 mg/ml ; 0.00372 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.43
Solubility : 0.0531 mg/ml ; 0.000375 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.06

Safety of [ 932-32-1 ]

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 [ 932-32-1 ]

* 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 [ 932-32-1 ]
  • Downstream synthetic route of [ 932-32-1 ]

[ 932-32-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 932-32-1 ]
  • [ 127-17-3 ]
  • [ 16136-58-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2004, vol. 43, # 34, p. 4526 - 4528
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