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CAS 13132-09-7 8-oxo-8H-indeno[2,1-b]thiophene-2-carboxylic acid molecular structure lightbox
CAS RN: 13132-09-7

8-oxo-8H-indeno[2,1-b]thiophene-2-carboxylic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260630 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS13132-09-7
  • Purity/Analytical Methods: >99.0%
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13132-09-7 / 4-oxoindeno[2,1-b]thiophene-2-carboxylic acid

Standard CAS: 13132-09-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13132-09-7
Multi CAS
No
Molecular Formula
C12H6O3S
Molecular Weight
230.240000
Exact Mass
230.003765
SMILES
C1=CC=C2C(=C1)C3=C(C2=O)SC(=C3)C(=O)O
InChI
InChI=1S/C12H6O3S/c13-10-7-4-2-1-3-6(7)8-5-9(12(14)15)16-11(8)10/h1-5H,(H,14,15)
InChIKey
BJDHZRXTDAKQCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.15
TPSA
54.37

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
2.9
Consensus LogP
2.63
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-2.24

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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