5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid
TL;DR: 5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid (CAS 329180-49-6) is a chemical compound with molecular formula C12H13NO2S and molecular weight 235.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid
Also Known As: 5-phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid
| Molecular Formula | C12H13NO2S |
|---|---|
| Molecular Weight | 235.07 g/mol |
| LogP | 2.0658 |
| Topological Polar Surface Area | 49.66 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 235.0667 |
| Heavy Atoms | 16 |
| Complexity | 402.7396 |
Chemical Identifiers
| CAS Number | 329180-49-6 |
|---|---|
| SMILES | C1CSC(CC(=N1)C2=CC=CC=C2)C(=O)O |
Product Overview
5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid (CAS 329180-49-6), with molecular formula C12H13NO2S and molecular weight 235.07 g/mol. IUPAC: 5-phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid.
Chemical Property Profile of 5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid
Property Insights of 5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid
The XLogP value of 2.0658 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid. With a topological polar surface area (TPSA) of 49.66 Ų, 5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid has 1 hydrogen bond donor(s) and 3 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 5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid?
The CAS number of 5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid is 329180-49-6.
What is the molecular formula of 5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid?
The molecular formula of 5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid is C12H13NO2S.
What is the molecular weight of 5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid?
The molecular weight of 5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid is 235.07 g/mol.
Where can I buy 5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid?
You can request a quote for 5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 5-Phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.