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[ CAS No. 67120-38-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 67120-38-1
Chemical Structure| 67120-38-1
Chemical Structure| 67120-38-1
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Product Details of [ 67120-38-1 ]

CAS No. :67120-38-1 MDL No. :MFCD07373938
Formula : C9H10ClN Boiling Point : -
Linear Structure Formula :- InChI Key :RDDLLTZZPGSGPO-UHFFFAOYSA-N
M.W : 167.64 Pubchem ID :16244314
Synonyms :

Calculated chemistry of [ 67120-38-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.78
TPSA : 26.02 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.96
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.614 mg/ml ; 0.00367 mol/l
Class : Soluble
Log S (Ali) : -2.0
Solubility : 1.69 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.0951 mg/ml ; 0.000568 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 67120-38-1 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 67120-38-1 ]

* 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.

  • Downstream synthetic route of [ 67120-38-1 ]

[ 67120-38-1 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 67120-38-1 ]
  • C9H8ClN [ No CAS ]
  • C9H10ClN [ No CAS ]
YieldReaction ConditionsOperation in experiment
> 99 % ee With borane-ammonia complex; monoamine oxidase variant D9 from Aspergillus niger In dimethyl sulfoxide at 37℃; for 24h; Resolution of racemate; Enzymatic reaction; enantioselective reaction;
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