2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester
TL;DR: 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester (CAS 72730-39-3) is a chemical compound with molecular formula C9H7NO3S and molecular weight 209.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylate
Also Known As: METHYL 2-MERCAPTOBENZO[D]OXAZOLE-5-CARBOXYLATE, 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester, 5-methoxycarbonylbenzoxazolthione, methyl 2-mercapto-1,3-benzoxazole-5-carboxylate, methyl 2-sulfanyl-1,3-benzoxazole-5-carboxylate
| Molecular Formula | C9H7NO3S |
|---|---|
| Molecular Weight | 209.01 g/mol |
| LogP | 2.27699 |
| Topological Polar Surface Area | 55.23 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 209.01466 |
| Heavy Atoms | 14 |
| Complexity | 540.22577 |
Chemical Identifiers
| CAS Number | 72730-39-3 |
|---|---|
| SMILES | COC(=O)C1=CC2=C(C=C1)OC(=S)N2 |
Product Overview
2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester (CAS 72730-39-3), with molecular formula C9H7NO3S and molecular weight 209.01 g/mol. IUPAC: methyl 2-sulfanylidene-3H-1,3-benzoxazole-5-carboxylate.
Chemical Property Profile of 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester
Property Insights of 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester
The XLogP value of 2.27699 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester. With a topological polar surface area (TPSA) of 55.23 Ų, 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester 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 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester?
The CAS number of 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester is 72730-39-3.
What is the molecular formula of 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester?
The molecular formula of 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester is C9H7NO3S.
What is the molecular weight of 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester?
The molecular weight of 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester is 209.01 g/mol.
Where can I buy 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester?
You can request a quote for 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Mercapto-1,3-benzoxazole-5-carboxylic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.