2-(dimethylamino)pyridine-4-carboxylic acid

• ChemBase ID: 17216
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(cc(ncc1)N(C)C)C(=O)O
• Canonical SMILES: CN(c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C8H10N2O2/c1-10(2)7-5-6(8(11)12)3-4-9-7/h3-5H,1-2H3,(H,11,12)
• InChIKey: ONNSLUVHHJGCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(dimethylamino)pyridine-4-carboxylic acid
• Synonyms: 2-(dimethylamino)isonicotinic acid; 2-Dimethylamino-isonicotinic acid

Database IDs

• CAS Number: 77314-81-9
• MDL Number: MFCD07643262
• PubChem SID: 160980523
• PubChem CID: 6484234

CALCULATED PROPERTIES

• Acid pKa: 0.8894634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5861386
• LogD (pH = 7.4): -0.9371214
• Log P: -0.5790909
• Molar Refractivity: 45.8994 cm^3
• Polarizability: 16.610874 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.514

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%