2-Chlorobenzylmercapturic acid
TL;DR: 2-Chlorobenzylmercapturic acid (CAS 36692-49-6) is a chemical compound with molecular formula C12H14ClNO3S and molecular weight 287.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R)-2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
Also Known As: i-nonyl acetate, o-Chlorobenzylmercapturic acid, 2-Chlorobenzylmercapturic acid, n-acetyl-s-(2-chlorobenzyl)-l-cysteine, N-acetyl-S-[2-chlorobenzyl]-l-cysteine
| Molecular Formula | C12H14ClNO3S |
|---|---|
| Molecular Weight | 287.04 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 91.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 287.0383 |
| Heavy Atoms | 18 |
| Complexity | 301.0 |
Chemical Identifiers
| CAS Number | 36692-49-6 |
|---|---|
| SMILES | CC(=O)N[C@@H](CSCC1=CC=CC=C1Cl)C(=O)O |
| InChIKey | PJUKLWCGNNDOKV-NSHDSACASA-N |
Product Overview
2-Chlorobenzylmercapturic acid (CAS 36692-49-6), with molecular formula C12H14ClNO3S and molecular weight 287.04 g/mol. IUPAC: (2R)-2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid.
Chemical Property Profile of 2-Chlorobenzylmercapturic acid
Property Insights of 2-Chlorobenzylmercapturic acid
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Chlorobenzylmercapturic acid. The TPSA of 91.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Chlorobenzylmercapturic acid. Following Lipinski's Rule of Five, 2-Chlorobenzylmercapturic acid has 2 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-Chlorobenzylmercapturic acid?
The CAS number of 2-Chlorobenzylmercapturic acid is 36692-49-6.
What is the molecular formula of 2-Chlorobenzylmercapturic acid?
The molecular formula of 2-Chlorobenzylmercapturic acid is C12H14ClNO3S.
What is the molecular weight of 2-Chlorobenzylmercapturic acid?
The molecular weight of 2-Chlorobenzylmercapturic acid is 287.04 g/mol.
Where can I buy 2-Chlorobenzylmercapturic acid?
You can request a quote for 2-Chlorobenzylmercapturic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Chlorobenzylmercapturic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-Chlorobenzylmercapturic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.