CAS RN: 1017429-39-8
2-CHLORO-8-ETHYLQUINOLINE-3-METHANOL
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250305 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1017429-39-8
- Purity/Analytical Methods: >99.0%
1017429-39-8 / (2-chloro-8-ethylquinolin-3-yl)methanol
(2-chloro-8-ethylquinolin-3-yl)methanol | DTXSID20640649 | RefChem:205917
Basic Information
CAS
1017429-39-8
Multi CAS
No
Molecular Formula
C12H12ClNO
Molecular Weight
221.680000
Exact Mass
221.060742
SMILES
CCC1=CC=CC2=CC(=C(N=C21)Cl)CO
InChI
InChI=1S/C12H12ClNO/c1-2-8-4-3-5-9-6-10(7-15)12(13)14-11(8)9/h3-6,15H,2,7H2,1H3
InChIKey
QRABYCMGNNSUCD-UHFFFAOYSA-N
Synonyms
(2-chloro-8-ethylquinolin-3-yl)methanol
DTXSID20640649
RefChem:205917
DTXCID20591400
2-Chloro-8-ethylquinoline-3-methanol
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.05
TPSA
33.12
LogP / Solubility
WLOGP
2.94
MLOGP
2.59
XLogP3
3.1
Consensus LogP
2.88
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-1.98
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
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317
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