2-(dimethylamino)pyridine-3-carboxylic acid

• ChemBase ID: 48478
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(c(nccc1)N(C)C)C(=O)O
• Canonical SMILES: CN(c1ncccc1C(=O)O)C
• InChI: InChI=1S/C8H10N2O2/c1-10(2)7-6(8(11)12)4-3-5-9-7/h3-5H,1-2H3,(H,11,12)
• InChIKey: BFXXGHDBAKMDRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(dimethylamino)pyridine-3-carboxylic acid
• Synonyms: 2-(Dimethylamino)nicotinic acid

Database IDs

• CAS Number: 883787-29-9
• MDL Number: MFCD07379591
• PubChem SID: 162053241
• PubChem CID: 24266716

CALCULATED PROPERTIES

• Acid pKa: 2.471241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5542347
• LogD (pH = 7.4): -1.3358382
• Log P: -0.53280425
• Molar Refractivity: 45.8994 cm^3
• Polarizability: 16.61175 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false