2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid
TL;DR: 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid (CAS 849035-88-7) is a chemical compound with molecular formula C9H6ClN3O2 and molecular weight 223.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloro-4-(1,2,4-triazol-4-yl)benzoic acid
Also Known As: 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid, 2-chloro-4-(1,2,4-triazol-4-yl)benzoic acid, 2-Chloro-4-[1,2,4]triazol-4-yl-benzoic acid, ZERO/004551, 2,6-Dichloropyridine-4-methylamine
| Molecular Formula | C9H6ClN3O2 |
|---|---|
| Molecular Weight | 223.01 g/mol |
| LogP | 1.6189 |
| Topological Polar Surface Area | 68.01 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 223.01485 |
| Heavy Atoms | 15 |
| Complexity | 496.0635 |
Chemical Identifiers
| CAS Number | 849035-88-7 |
|---|---|
| SMILES | C1=CC(=C(C=C1N2C=NN=C2)Cl)C(=O)O |
Product Overview
2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid (CAS 849035-88-7), with molecular formula C9H6ClN3O2 and molecular weight 223.01 g/mol. IUPAC: 2-chloro-4-(1,2,4-triazol-4-yl)benzoic acid.
Chemical Property Profile of 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid
Property Insights of 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid
The XLogP value of 1.6189 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid. The TPSA of 68.01 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid. Following Lipinski's Rule of Five, 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid has 1 hydrogen bond donor(s) and 3 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-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid?
The CAS number of 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid is 849035-88-7.
What is the molecular formula of 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid?
The molecular formula of 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid is C9H6ClN3O2.
What is the molecular weight of 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid?
The molecular weight of 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid is 223.01 g/mol.
Where can I buy 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid?
You can request a quote for 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.