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[ CAS No. 1051372-60-1 ] {[proInfo.proName]}

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Chemical Structure| 1051372-60-1
Chemical Structure| 1051372-60-1
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Product Details of [ 1051372-60-1 ]

CAS No. :1051372-60-1 MDL No. :MFCD11917897
Formula : C9H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 178.62 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1051372-60-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.16
TPSA : 38.91 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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.184 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.345 mg/ml ; 0.00193 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0198 mg/ml ; 0.000111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 1051372-60-1 ]

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 [ 1051372-60-1 ]

* 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 [ 1051372-60-1 ]
  • Downstream synthetic route of [ 1051372-60-1 ]

[ 1051372-60-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1051372-60-1 ]
  • [ 860232-96-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 16, p. 5019 - 5034
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