CAS RN: 124168-55-4
(3-CHLORO-1-BENZOTHIEN-2-YL)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.20250504 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS124168-55-4
- Purity/Analytical Methods: >99.0%
124168-55-4 / (3-chloro-1-benzothiophen-2-yl)methanol
Basic Information
CAS
124168-55-4
Multi CAS
No
Molecular Formula
C9H7ClOS
Molecular Weight
198.670000
Exact Mass
197.990614
SMILES
C1=CC=C2C(=C1)C(=C(S2)CO)Cl
InChI
InChI=1S/C9H7ClOS/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4,11H,5H2
InChIKey
CPGKUHFGNJQXKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.76
TPSA
20.23
LogP / Solubility
WLOGP
3.05
MLOGP
2.68
XLogP3
2.7
Consensus LogP
2.81
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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