methyl 6-(2-aminophenyl)pyridine-3-carboxylate

• ChemBase ID: 811041
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: O(C(=O)c1ccc(nc1)c1c(cccc1)N)C
• Canonical SMILES: COC(=O)c1ccc(nc1)c1ccccc1N
• InChI: InChI=1S/C13H12N2O2/c1-17-13(16)9-6-7-12(15-8-9)10-4-2-3-5-11(10)14/h2-8H,14H2,1H3
• InChIKey: ALLZKESLYQKDHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-aminophenyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2-aminophenyl)pyridine-3-carboxylate
• Synonyms: 6-(2-AMINO-PHENYL)-NICOTINIC ACID METHYL ESTER

Database IDs

• CAS Number: 885277-03-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.961367
• LogD (pH = 7.4): 1.963177
• Log P: 1.9632001
• Molar Refractivity: 65.391 cm^3
• Polarizability: 25.949972 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%