AB01302836-01
TL;DR: AB01302836-01 (CAS 904500-84-1) is a chemical compound with molecular formula C17H21N3O2S and molecular weight 331.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[(4-cyano-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
Also Known As: AB01302836-01, Methyl 2-[(4-cyano-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate, methyl {[4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate, methyl 2-((4-cyano-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinolin-3-yl)thio)acetate
| Molecular Formula | C17H21N3O2S |
|---|---|
| Molecular Weight | 331.14 g/mol |
| LogP | 2.69738 |
| Topological Polar Surface Area | 66.22 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 331.13544 |
| Heavy Atoms | 23 |
| Complexity | 648.21906 |
Chemical Identifiers
| CAS Number | 904500-84-1 |
|---|---|
| SMILES | COC(=O)CSC1=C(C2=C(CCCC2)C(=N1)N3CCCC3)C#N |
Product Overview
AB01302836-01 (CAS 904500-84-1), with molecular formula C17H21N3O2S and molecular weight 331.14 g/mol. IUPAC: methyl 2-[(4-cyano-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate.
Chemical Property Profile of AB01302836-01
Property Insights of AB01302836-01
The XLogP value of 2.69738 suggests moderate lipophilicity, balancing water solubility and membrane permeability for AB01302836-01. The TPSA of 66.22 Ų falls within the moderate polarity range, balancing permeability and solubility for AB01302836-01. Following Lipinski's Rule of Five, AB01302836-01 has 0 hydrogen bond donor(s) and 6 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 AB01302836-01?
The CAS number of AB01302836-01 is 904500-84-1.
What is the molecular formula of AB01302836-01?
The molecular formula of AB01302836-01 is C17H21N3O2S.
What is the molecular weight of AB01302836-01?
The molecular weight of AB01302836-01 is 331.14 g/mol.
Where can I buy AB01302836-01?
You can request a quote for AB01302836-01 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AB01302836-01?
Yes, KEHONG BIO provides custom synthesis services for AB01302836-01 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.