3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid
TL;DR: 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid (CAS 89177-63-9) is a chemical compound with molecular formula C14H17NO3S and molecular weight 279.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-oxo-3-(sulfanylmethyl)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid
Also Known As: 3-Mmtob, 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid, 3- -3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-aceticacid, 3-3,4,5,6-tetrahydro-2-oxo-1h-1-benzazocine-1-aceticacid, 1-Benzazocine-1(2H)-aceticacid, 3,4,5,6-tetrahydro-3-(mercaptomethyl)-2-oxo-
| Molecular Formula | C14H17NO3S |
|---|---|
| Molecular Weight | 279.09 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 58.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 279.09293 |
| Heavy Atoms | 19 |
| Complexity | 348.0 |
Chemical Identifiers
| CAS Number | 89177-63-9 |
|---|---|
| SMILES | C1CC(C(=O)N(C2=CC=CC=C2C1)CC(=O)O)CS |
| InChIKey | FPTWLWWJSWADQC-UHFFFAOYSA-N |
Product Overview
3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid (CAS 89177-63-9), with molecular formula C14H17NO3S and molecular weight 279.09 g/mol. IUPAC: 2-[2-oxo-3-(sulfanylmethyl)-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid.
Chemical Property Profile of 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid
Property Insights of 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid. With a topological polar surface area (TPSA) of 58.6 Ų, 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic 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 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid?
The CAS number of 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid is 89177-63-9.
What is the molecular formula of 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid?
The molecular formula of 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid is C14H17NO3S.
What is the molecular weight of 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid?
The molecular weight of 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid is 279.09 g/mol.
Where can I buy 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid?
You can request a quote for 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(Mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.