BAS 00668827
TL;DR: BAS 00668827 (CAS 313250-98-5) is a chemical compound with molecular formula C13H12N4O4S and molecular weight 320.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Also Known As: BAS 00668827, AB00095311-01, AB00095311-02, 2-{[5-(4-nitrophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid, 2-((4-allyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
| Molecular Formula | C13H12N4O4S |
|---|---|
| Molecular Weight | 320.06 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 139.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 320.05792 |
| Heavy Atoms | 22 |
| Complexity | 423.0 |
Chemical Identifiers
| CAS Number | 313250-98-5 |
|---|---|
| SMILES | C=CCN1C(=NN=C1SCC(=O)O)C2=CC=C(C=C2)[N+](=O)[O-] |
| InChIKey | VFMBNQBVTQINDV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
BAS 00668827 (CAS 313250-98-5), with molecular formula C13H12N4O4S and molecular weight 320.06 g/mol. IUPAC: 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
Chemical Property Profile of BAS 00668827
Property Insights of BAS 00668827
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for BAS 00668827. The TPSA of 139.0 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 00668827. Following Lipinski's Rule of Five, BAS 00668827 has 1 hydrogen bond donor(s) and 7 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 00668827?
The CAS number of BAS 00668827 is 313250-98-5.
What is the molecular formula of BAS 00668827?
The molecular formula of BAS 00668827 is C13H12N4O4S.
What is the molecular weight of BAS 00668827?
The molecular weight of BAS 00668827 is 320.06 g/mol.
Where can I buy BAS 00668827?
You can request a quote for BAS 00668827 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00668827?
Yes, KEHONG BIO provides custom synthesis services for BAS 00668827 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.