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CAS 66490-32-2 6-chloro-3-methylbenzo[b]thiophene-2-carboxylic acid molecular structure lightbox
CAS RN: 66490-32-2

6-chloro-3-methylbenzo[b]thiophene-2-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250716 100mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS66490-32-2
  • Purity/Analytical Methods: >99.0%
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66490-32-2 / 6-chloro-3-methyl-1-benzothiophene-2-carboxylic acid

Standard CAS: 66490-32-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
66490-32-2
Multi CAS
No
Molecular Formula
C10H7CLO2S
Molecular Weight
226.680000
Exact Mass
225.985528
InChI
InChI=1S/C10H7ClO2S/c1-5-7-3-2-6(11)4-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey
QEINRGCVGFKPIW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.53
TPSA
37.3

LogP / Solubility

WLOGP
3.56
MLOGP
3.14
XLogP3
3.8
Consensus LogP
3.5
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly 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)
-1.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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