5-amino-2-methylpyridine-3-carboxylic acid

• ChemBase ID: 291898
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: O=C(O)c1c(C)ncc(N)c1
• Canonical SMILES: Nc1cnc(c(c1)C(=O)O)C
• InChI: InChI=1S/C7H8N2O2/c1-4-6(7(10)11)2-5(8)3-9-4/h2-3H,8H2,1H3,(H,10,11)
• InChIKey: PGJSHAJEEDGWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 5-amino-2-methylpyridine-3-carboxylic acid
• Synonyms: 5-Amino-2-methylnicotinic acid

Database IDs

• CAS Number: 1092286-36-6
• PubChem SID: 180677429
• PubChem CID: 33778396

CALCULATED PROPERTIES

• Acid pKa: 2.5136752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8656241
• LogD (pH = 7.4): -2.8858278
• Log P: -1.8022743
• Molar Refractivity: 40.4492 cm^3
• Polarizability: 14.711656 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%