Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide
TL;DR: Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide (CAS 65101-44-2) is a chemical compound with molecular formula C14H12N2O4 and molecular weight 272.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-[(1-oxidopyridin-1-ium-3-carbonyl)amino]benzoate
Also Known As: DivK1c_004652, CDS1_003612, BENZOIC ACID, 3-((3-PYRIDINYLCARBONYL)AMINO)-, METHYL ESTER, N-OXIDE, 3-((3-Pyridinylcarbonyl)amino)benzoic acid methyl ester N-oxide, methyl 3-{[(1-oxido-3-pyridinyl)carbonyl]amino}benzoate
| Molecular Formula | C14H12N2O4 |
|---|---|
| Molecular Weight | 272.08 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 80.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 272.0797 |
| Heavy Atoms | 20 |
| Complexity | 361.0 |
| Solubility | >40.8 [ug/mL] (The mean of the results at pH 7.4) |
Chemical Identifiers
| CAS Number | 65101-44-2 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC=C1)NC(=O)C2=C[N+](=CC=C2)[O-] |
| InChIKey | YFXGLUHJHWNAGZ-UHFFFAOYSA-N |
Product Overview
Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide (CAS 65101-44-2), with molecular formula C14H12N2O4 and molecular weight 272.08 g/mol. IUPAC: methyl 3-[(1-oxidopyridin-1-ium-3-carbonyl)amino]benzoate.
Chemical Property Profile of Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide
Property Insights of Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide. The TPSA of 80.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide. Following Lipinski's Rule of Five, Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide has 1 hydrogen bond donor(s) and 4 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 Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide?
The CAS number of Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide is 65101-44-2.
What is the molecular formula of Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide?
The molecular formula of Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide is C14H12N2O4.
What is the molecular weight of Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide?
The molecular weight of Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide is 272.08 g/mol.
Where can I buy Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide?
You can request a quote for Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.