BAS 00491874
TL;DR: BAS 00491874 (CAS 326919-02-2) is a chemical compound with molecular formula C13H15ClN4O4S and molecular weight 358.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
Also Known As: BAS 00491874, 3-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid, (E)-3-((7-(3-chlorobut-2-en-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)propanoic acid, 3-({7-[(2E)-3-chlorobut-2-en-1-yl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)propanoic acid, 3-{[7-(3-chloro-2-butenyl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid
| Molecular Formula | C13H15ClN4O4S |
|---|---|
| Molecular Weight | 358.05 g/mol |
| LogP | 1.1327 |
| Topological Polar Surface Area | 109.98 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 358.05026 |
| Heavy Atoms | 23 |
| Complexity | 891.7372 |
Chemical Identifiers
| CAS Number | 326919-02-2 |
|---|---|
| SMILES | C/C(=C\CN1C2=C(N=C1SCCC(=O)O)N(C(=O)NC2=O)C)/Cl |
Product Overview
BAS 00491874 (CAS 326919-02-2), with molecular formula C13H15ClN4O4S and molecular weight 358.05 g/mol. IUPAC: 3-[7-[(E)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid.
Chemical Property Profile of BAS 00491874
Property Insights of BAS 00491874
The XLogP value of 1.1327 suggests moderate lipophilicity, balancing water solubility and membrane permeability for BAS 00491874. The TPSA of 109.98 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 00491874. Following Lipinski's Rule of Five, BAS 00491874 has 2 hydrogen bond donor(s) and 5 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 BAS 00491874?
The CAS number of BAS 00491874 is 326919-02-2.
What is the molecular formula of BAS 00491874?
The molecular formula of BAS 00491874 is C13H15ClN4O4S.
What is the molecular weight of BAS 00491874?
The molecular weight of BAS 00491874 is 358.05 g/mol.
Where can I buy BAS 00491874?
You can request a quote for BAS 00491874 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00491874?
Yes, KEHONG BIO provides custom synthesis services for BAS 00491874 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.