CAS RN: 209540-08-9
4-Methyl-2-(2-thienyl)-1,3-thiazole-5-carboxylic acid
- Product code: SSC-099313
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
209540-08-9 / 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylic acid
Basic Information
CAS
209540-08-9
Multi CAS
No
Molecular Formula
C9H7NO2S2
Molecular Weight
225.300000
Exact Mass
224.991821
SMILES
CC1=C(SC(=N1)C2=CC=CS2)C(=O)O
InChI
InChI=1S/C9H7NO2S2/c1-5-7(9(11)12)14-8(10-5)6-3-2-4-13-6/h2-4H,1H3,(H,11,12)
InChIKey
DSMGYNWKEJBPKW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.12
TPSA
50.19
LogP / Solubility
WLOGP
2.88
MLOGP
2.54
XLogP3
2.6
Consensus LogP
2.67
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.05
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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