CAS RN: 482639-32-7
2-CHLORO-5,7-DIMETHYL-3-QUINOLINECARBALDEHYDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS482639-32-7
- Purity/Analytical Methods: >99.0%
482639-32-7 / 2-chloro-5,7-dimethylquinoline-3-carbaldehyde
Basic Information
CAS
482639-32-7
Multi CAS
No
Molecular Formula
C12H10CLNO
Molecular Weight
219.660000
Exact Mass
219.045092
InChI
InChI=1S/C12H10ClNO/c1-7-3-8(2)10-5-9(6-15)12(13)14-11(10)4-7/h3-6H,1-2H3
InChIKey
DIMGKYRNZAHUIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
61.61
TPSA
29.96
LogP / Solubility
WLOGP
3.32
MLOGP
2.92
XLogP3
3.3
Consensus LogP
3.18
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7
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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