6-(dimethylamino)pyridine-3-carboxylic acid

• ChemBase ID: 58214
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(C(=O)O)cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)O)C
• InChI: InChI=1S/C8H10N2O2/c1-10(2)7-4-3-6(5-9-7)8(11)12/h3-5H,1-2H3,(H,11,12)
• InChIKey: XWMLEYINWKGSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(dimethylamino)pyridine-3-carboxylic acid
• Synonyms: 6-(Dimethylamino)nicotinic acid

Database IDs

• CAS Number: 82846-28-4
• MDL Number: MFCD07357408
• PubChem SID: 162062977
• PubChem CID: 99209

CALCULATED PROPERTIES

• Acid pKa: 1.9782201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60065466
• LogD (pH = 7.4): -1.5075183
• Log P: -0.5537172
• Molar Refractivity: 45.8994 cm^3
• Polarizability: 16.609972 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 1.514

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%