CAS RN: 1017464-08-2
2-CHLORO-5,7-DIMETHYLQUINOLINE-3-METHANOL
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250802 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1017464-08-2
- Purity/Analytical Methods: >99.0%
1017464-08-2 / (2-chloro-5,7-dimethylquinolin-3-yl)methanol
(2-chloro-5,7-dimethylquinolin-3-yl)methanol | 2-Chloro-5,7-dimethylquinoline-3-methanol | 3-Quinolinemethanol, 2-chloro-5,7-dimethyl-
Basic Information
CAS
1017464-08-2
Multi CAS
No
Molecular Formula
C12H12ClNO
Molecular Weight
221.680000
Exact Mass
221.060742
SMILES
CC1=CC(=C2C=C(C(=NC2=C1)Cl)CO)C
InChI
InChI=1S/C12H12ClNO/c1-7-3-8(2)10-5-9(6-15)12(13)14-11(10)4-7/h3-5,15H,6H2,1-2H3
InChIKey
LNHSXHRPUHHWIF-UHFFFAOYSA-N
Synonyms
(2-chloro-5,7-dimethylquinolin-3-yl)methanol
2-Chloro-5,7-dimethylquinoline-3-methanol
3-Quinolinemethanol, 2-chloro-5,7-dimethyl-
DTXSID20640644
MFCD09998005
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.15
TPSA
33.12
LogP / Solubility
WLOGP
3
MLOGP
2.64
XLogP3
3
Consensus LogP
2.88
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-1.94
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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