2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid
TL;DR: 2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid (CAS 95547-02-7) is a chemical compound with molecular formula C13H14N2O2S and molecular weight 262.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
Also Known As: 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic Acid, 2-((4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)acetic acid, 2-(4-cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid, (4-Cyano-1-methyl-5,6,7,8-tetrahydro-isoquinolin-3-ylsulfanyl)-acetic acid, [(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
| Molecular Formula | C13H14N2O2S |
|---|---|
| Molecular Weight | 262.08 g/mol |
| LogP | 2.3172 |
| Topological Polar Surface Area | 73.98 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 262.0776 |
| Heavy Atoms | 18 |
| Complexity | 534.77325 |
Chemical Identifiers
| CAS Number | 95547-02-7 |
|---|---|
| SMILES | CC1=C2CCCCC2=C(C(=N1)SCC(=O)O)C#N |
Product Overview
2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid (CAS 95547-02-7), with molecular formula C13H14N2O2S and molecular weight 262.08 g/mol. IUPAC: 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid.
Chemical Property Profile of 2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid
Property Insights of 2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid
The XLogP value of 2.3172 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid. The TPSA of 73.98 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid. Following Lipinski's Rule of Five, 2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid 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-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid?
The CAS number of 2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid is 95547-02-7.
What is the molecular formula of 2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid?
The molecular formula of 2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid is C13H14N2O2S.
What is the molecular weight of 2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid?
The molecular weight of 2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid is 262.08 g/mol.
Where can I buy 2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid?
You can request a quote for 2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-Cyano-1-methyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.