CAS RN: 40133-12-8
4-METHYL-5-PHENYL-THIOPHENE-2-CARBOXYLIC ACID
- Product code: SSC-148114
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
40133-12-8 / 4-methyl-5-phenylthiophene-2-carboxylic acid
Basic Information
CAS
40133-12-8
Multi CAS
Yes
Molecular Formula
C12H10O2S
Molecular Weight
218.270000
Exact Mass
218.040151
InChI
InChI=1S/C12H10O2S/c1-8-7-10(12(13)14)15-11(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)
InChIKey
HBQAYKRLPQFBBP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.45
TPSA
37.3
LogP / Solubility
WLOGP
3.42
MLOGP
3.01
XLogP3
3.5
Consensus LogP
3.31
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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)
-1.62
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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