![CAS 29179-41-7 4,5-DIHYDRONAPHTHO[1,2-B]THIOPHENE-2-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/29179-41-7.gif)
CAS RN: 29179-41-7
4,5-DIHYDRONAPHTHO[1,2-B]THIOPHENE-2-CARBOXYLIC ACID
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.20250326 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS29179-41-7
- Purity/Analytical Methods: >99.0%
29179-41-7 / 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
Basic Information
CAS
29179-41-7
Multi CAS
Yes
Molecular Formula
C13H10O2S
Molecular Weight
230.280000
Exact Mass
230.040151
InChI
InChI=1S/C13H10O2S/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-4,7H,5-6H2,(H,14,15)
InChIKey
IGBRCZHGFVMFCR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.12
TPSA
37.3
LogP / Solubility
WLOGP
3.21
MLOGP
2.83
XLogP3
3.4
Consensus LogP
3.15
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
