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[ CAS No. 10537-08-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 10537-08-3
Chemical Structure| 10537-08-3
Chemical Structure| 10537-08-3
Structure of 10537-08-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10537-08-3 ]

CAS No. :10537-08-3 MDL No. :MFCD01444890
Formula : C12H8ClN Boiling Point : -
Linear Structure Formula :- InChI Key :LOQQFCPPDBFFSO-UHFFFAOYSA-N
M.W : 201.65 Pubchem ID :2752388
Synonyms :

Calculated chemistry of [ 10537-08-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.81
TPSA : 15.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 4.01
Log Po/w (WLOGP) : 3.97
Log Po/w (MLOGP) : 3.37
Log Po/w (SILICOS-IT) : 4.21
Consensus Log Po/w : 3.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.3
Solubility : 0.01 mg/ml ; 0.0000497 mol/l
Class : Moderately soluble
Log S (Ali) : -4.04
Solubility : 0.0182 mg/ml ; 0.0000904 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.58
Solubility : 0.00053 mg/ml ; 0.00000263 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.4

Safety of [ 10537-08-3 ]

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 [ 10537-08-3 ]

* 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 [ 10537-08-3 ]
  • Downstream synthetic route of [ 10537-08-3 ]

[ 10537-08-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 10537-08-3 ]
  • [ 1329054-41-2 ]
  • [ 1260228-95-2 ]
Reference: [1] Patent: KR2018/32517, 2018, A,
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