Imitrodast
TL;DR: Imitrodast (CAS 114686-12-3) is a chemical compound with molecular formula C13H12N2O2S and molecular weight 260.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid
Also Known As: Imitrodast, Imitrodast [INN], imitrodastum, 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid, 4,5-Dihydro-2-(imidazol-1-ylmethyl)benzo(b)thiophene-6-carboxylic acid
| Molecular Formula | C13H12N2O2S |
|---|---|
| Molecular Weight | 260.06 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 83.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 260.06195 |
| Heavy Atoms | 18 |
| Complexity | 372.0 |
Chemical Identifiers
| CAS Number | 114686-12-3 |
|---|---|
| SMILES | C1CC2=C(C=C1C(=O)O)SC(=C2)CN3C=CN=C3 |
| InChIKey | KRBSZXUPPSXPAN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Imitrodast (CAS 114686-12-3), with molecular formula C13H12N2O2S and molecular weight 260.06 g/mol. IUPAC: 2-(imidazol-1-ylmethyl)-4,5-dihydro-1-benzothiophene-6-carboxylic acid.
Chemical Property Profile of Imitrodast
Property Insights of Imitrodast
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Imitrodast. The TPSA of 83.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Imitrodast. Following Lipinski's Rule of Five, Imitrodast has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Imitrodast?
The CAS number of Imitrodast is 114686-12-3.
What is the molecular formula of Imitrodast?
The molecular formula of Imitrodast is C13H12N2O2S.
What is the molecular weight of Imitrodast?
The molecular weight of Imitrodast is 260.06 g/mol.
Where can I buy Imitrodast?
You can request a quote for Imitrodast directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Imitrodast?
Yes, KEHONG BIO provides custom synthesis services for Imitrodast and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.