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[ CAS No. 58966-31-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 58966-31-7
Chemical Structure| 58966-31-7
Chemical Structure| 58966-31-7
Structure of 58966-31-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 58966-31-7 ]

CAS No. :58966-31-7 MDL No. :MFCD11520985
Formula : C9H11ClO Boiling Point : -
Linear Structure Formula :- InChI Key :NVDCQPZPKZXHMI-UHFFFAOYSA-N
M.W : 170.64 Pubchem ID :46397571
Synonyms :

Calculated chemistry of [ 58966-31-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.35
TPSA : 20.23 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) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 2.94
Consensus Log Po/w : 2.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.133 mg/ml ; 0.000782 mol/l
Class : Soluble
Log S (Ali) : -3.06
Solubility : 0.149 mg/ml ; 0.000875 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.0949 mg/ml ; 0.000556 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 58966-31-7 ]

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 [ 58966-31-7 ]

* 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 [ 58966-31-7 ]
  • Downstream synthetic route of [ 58966-31-7 ]

[ 58966-31-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 58966-35-1 ]
  • [ 58966-31-7 ]
Reference: [1] Canadian Journal of Chemistry, 1976, vol. 54, p. 193 - 201
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