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[ CAS No. 1350643-72-9 ] {[proInfo.proName]}

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Chemical Structure| 1350643-72-9
Chemical Structure| 1350643-72-9
Structure of 1350643-72-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1350643-72-9 ]

CAS No. :1350643-72-9 MDL No. :MFCD23166427
Formula : C17H15ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :MZINZXIFJMLTOK-NSHDSACASA-N
M.W : 298.77 Pubchem ID :66607319
Synonyms :

Calculated chemistry of [ 1350643-72-9 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 87.04
TPSA : 48.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 3.34
Log Po/w (MLOGP) : 3.47
Log Po/w (SILICOS-IT) : 3.54
Consensus Log Po/w : 3.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.0
Solubility : 0.0302 mg/ml ; 0.000101 mol/l
Class : Soluble
Log S (Ali) : -3.64
Solubility : 0.0682 mg/ml ; 0.000228 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.98
Solubility : 0.000311 mg/ml ; 0.00000104 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.93

Safety of [ 1350643-72-9 ]

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 [ 1350643-72-9 ]

* 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 [ 1350643-72-9 ]
  • Downstream synthetic route of [ 1350643-72-9 ]

[ 1350643-72-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1350643-72-9 ]
  • [ 1201438-56-3 ]
Reference: [1] Patent: WO2011/146882, 2011, A1,
  • 2
  • [ 1350643-72-9 ]
  • [ 7306-68-5 ]
  • [ 1201438-56-3 ]
Reference: [1] Patent: US2012/184568, 2012, A1,
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