4-amino-2-methoxypyridine-3-carboxylic acid

• ChemBase ID: 814757
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: OC(=O)c1c(ccnc1OC)N
• Canonical SMILES: COc1nccc(c1C(=O)O)N
• InChI: InChI=1S/C7H8N2O3/c1-12-6-5(7(10)11)4(8)2-3-9-6/h2-3H,1H3,(H2,8,9)(H,10,11)
• InChIKey: OHGVTMPEXNJZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 4-amino-2-methoxypyridine-3-carboxylic acid
• Synonyms: 4-amino-2-methoxynicotinic acid

Database IDs

• CAS Number: 1060806-78-1

CALCULATED PROPERTIES

• Acid pKa: 3.6197944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7989192
• LogD (pH = 7.4): -1.3278309
• Log P: -0.7905034
• Molar Refractivity: 42.6344 cm^3
• Polarizability: 15.519864 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%