5-amino-4-methylpyridine-3-carboxylic acid

• ChemBase ID: 113977
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(c(c(N)cnc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1C)N
• InChI: InChI=1S/C7H8N2O2/c1-4-5(7(10)11)2-9-3-6(4)8/h2-3H,8H2,1H3,(H,10,11)
• InChIKey: XDKILAGIFJBHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 5-amino-4-methylpyridine-3-carboxylic acid
• Synonyms: 5-Amino-4-methylnicotinic acid

Database IDs

• MDL Number: MFCD07439974
• PubChem SID: 162099302
• PubChem CID: 7060677

CALCULATED PROPERTIES

• Acid pKa: 2.5065973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1194783
• LogD (pH = 7.4): -1.9984518
• Log P: -1.0924739
• Molar Refractivity: 40.8989 cm^3
• Polarizability: 14.710813 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.029

Product Information

• Purity: 95+%