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[ CAS No. 1035093-81-2 ] {[proInfo.proName]}

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Chemical Structure| 1035093-81-2
Chemical Structure| 1035093-81-2
Structure of 1035093-81-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1035093-81-2 ]

CAS No. :1035093-81-2 MDL No. :MFCD08752571
Formula : C9H12ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :BVMKYKMJUZEGBU-QRPNPIFTSA-N
M.W :185.65 Pubchem ID :56973613
Synonyms :

Calculated chemistry of [ 1035093-81-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.27
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.667 mg/ml ; 0.00359 mol/l
Class : Soluble
Log S (Ali) : -2.08
Solubility : 1.56 mg/ml ; 0.00839 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.36
Solubility : 0.814 mg/ml ; 0.00439 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 1035093-81-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1035093-81-2 ]

* 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 [ 1035093-81-2 ]
  • Downstream synthetic route of [ 1035093-81-2 ]

[ 1035093-81-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 53981-38-7 ]
  • [ 6290-49-9 ]
  • [ 730980-58-2 ]
  • [ 1035093-81-2 ]
Reference: [1] Patent: US2004/157739, 2004, A1, . Location in patent: Page 14
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