4-(methylamino)pyridine-2-carboxylic acid

• ChemBase ID: 113915
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(C(=O)O)cc(NC)ccn1
• Canonical SMILES: CNc1ccnc(c1)C(=O)O
• InChI: InChI=1S/C7H8N2O2/c1-8-5-2-3-9-6(4-5)7(10)11/h2-4H,1H3,(H,8,9)(H,10,11)
• InChIKey: DGQGIUNYNBRAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(methylamino)pyridine-2-carboxylic acid
• Synonyms: 4-(Methylamino)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04971954
• PubChem SID: 162098789
• PubChem CID: 2050133

CALCULATED PROPERTIES

• Acid pKa: 2.2133827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.408288
• LogD (pH = 7.4): -1.420427
• Log P: -1.4087294
• Molar Refractivity: 40.9791 cm^3
• Polarizability: 14.784499 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.0040

Product Information

• Purity: 95+%