CAS RN: 794582-35-7
2-CHLORO-3-(CHLOROMETHYL)-7,8-DIMETHYLQUINOLINE
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS794582-35-7
- Purity/Analytical Methods: >99.0%
794582-35-7 / 2-chloro-3-(chloromethyl)-7,8-dimethylquinoline
Basic Information
CAS
794582-35-7
Multi CAS
No
Molecular Formula
C12H11CL2N
Molecular Weight
240.120000
Exact Mass
239.026855
InChI
InChI=1S/C12H11Cl2N/c1-7-3-4-9-5-10(6-13)12(14)15-11(9)8(7)2/h3-5H,6H2,1-2H3
InChIKey
WGNBVVFJVKLVHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
65.78
TPSA
12.89
LogP / Solubility
WLOGP
4.24
MLOGP
3.74
XLogP3
4.3
Consensus LogP
4.09
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
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)
-1.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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