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[ CAS No. 95335-46-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 95335-46-9
Chemical Structure| 95335-46-9
Chemical Structure| 95335-46-9
Structure of 95335-46-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 95335-46-9 ]

CAS No. :95335-46-9 MDL No. :MFCD06200800
Formula : C9H9ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RFYCQJHCAPCSTA-UHFFFAOYSA-N
M.W :184.62 Pubchem ID :9815441
Synonyms :

Calculated chemistry of [ 95335-46-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.75
TPSA : 37.3 Ų

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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 2.29
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 2.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.761 mg/ml ; 0.00412 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.81 mg/ml ; 0.00439 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.117 mg/ml ; 0.000635 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 95335-46-9 ]

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 [ 95335-46-9 ]

* 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 [ 95335-46-9 ]
  • Downstream synthetic route of [ 95335-46-9 ]

[ 95335-46-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 644-36-0 ]
  • [ 95335-46-9 ]
Reference: [1] Patent: US6008381, 1999, A,
  • 2
  • [ 408535-88-6 ]
  • [ 95335-46-9 ]
Reference: [1] Scientific Papers of the Institute of Physical and Chemical Research (Japan), 1936, vol. 30, p. 180,188
  • 3
  • [ 5707-27-7 ]
  • [ 95335-46-9 ]
Reference: [1] Scientific Papers of the Institute of Physical and Chemical Research (Japan), 1936, vol. 30, p. 180,188
  • 4
  • [ 91-13-4 ]
  • [ 95335-46-9 ]
Reference: [1] Scientific Papers of the Institute of Physical and Chemical Research (Japan), 1936, vol. 30, p. 180,188
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