Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate
TL;DR: Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate (CAS 111622-68-5) is a chemical compound with molecular formula C10H7N5O6 and molecular weight 293.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate
Also Known As: BAS 00928630, methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate, methyl 3,5-dinitro-4-(4H-1,2,4-triazol-4-yl)benzoate, 3,5-Dinitro-4-[1,2,4]triazol-4-yl-benzoic acid methyl ester
| Molecular Formula | C10H7N5O6 |
|---|---|
| Molecular Weight | 293.04 g/mol |
| LogP | 0.8703 |
| Topological Polar Surface Area | 143.29 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 293.03964 |
| Heavy Atoms | 21 |
| Complexity | 690.53955 |
Chemical Identifiers
| CAS Number | 111622-68-5 |
|---|---|
| SMILES | COC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])N2C=NN=C2)[N+](=O)[O-] |
Product Overview
Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate (CAS 111622-68-5), with molecular formula C10H7N5O6 and molecular weight 293.04 g/mol. IUPAC: methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate.
Chemical Property Profile of Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate
Property Insights of Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate
The XLogP value of 0.8703 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate. The TPSA of 143.29 Ų indicates high polarity, suggesting Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate has 0 hydrogen bond donor(s) and 8 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 Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate?
The CAS number of Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate is 111622-68-5.
What is the molecular formula of Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate?
The molecular formula of Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate is C10H7N5O6.
What is the molecular weight of Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate?
The molecular weight of Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate is 293.04 g/mol.
Where can I buy Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate?
You can request a quote for Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 3,5-dinitro-4-(1,2,4-triazol-4-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.