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CAS 101602-31-7 4-Chloro-6,8-dimethyl-2-phenylquinoline molecular structure lightbox
CAS RN: 101602-31-7

4-Chloro-6,8-dimethyl-2-phenylquinoline

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  • Product code: starshine_CAS101602-31-7
  • Purity/Analytical Methods: >99.0%
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101602-31-7 / 4-chloro-6,8-dimethyl-2-phenylquinoline

4-Chloro-6,8-dimethyl-2-phenylquinoline | DTXSID40656303 | RefChem:291813

Standard CAS: 101602-31-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101602-31-7
Multi CAS
No
Molecular Formula
C17H14ClN
Molecular Weight
267.800000
Exact Mass
267.081477
SMILES
CC1=CC(=C2C(=C1)C(=CC(=N2)C3=CC=CC=C3)Cl)C
InChI
InChI=1S/C17H14ClN/c1-11-8-12(2)17-14(9-11)15(18)10-16(19-17)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKey
MCCJMSALUBTGDI-UHFFFAOYSA-N
Synonyms
4-Chloro-6,8-dimethyl-2-phenylquinoline DTXSID40656303 RefChem:291813 DTXCID00607053 Quinoline, 4-chloro-6,8-dimethyl-2-phenyl-

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
81.66
TPSA
12.89

LogP / Solubility

WLOGP
5.17
MLOGP
4.56
XLogP3
5.2
Consensus LogP
4.98
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501

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