5-(dimethylamino)pyridine-3-carboxylic acid

• ChemBase ID: 113906
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(C(=O)O)cc(N(C)C)cnc1
• Canonical SMILES: CN(c1cncc(c1)C(=O)O)C
• InChI: InChI=1S/C8H10N2O2/c1-10(2)7-3-6(8(11)12)4-9-5-7/h3-5H,1-2H3,(H,11,12)
• InChIKey: BZUPYORMYVQEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(dimethylamino)pyridine-3-carboxylic acid
• Synonyms: 5-Dimethylamino-nicotinic acid

Database IDs

• CAS Number: 30766-20-2
• MDL Number: MFCD04971940
• PubChem SID: 162099364
• PubChem CID: 2050105

CALCULATED PROPERTIES

• Acid pKa: 2.379439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6311728
• LogD (pH = 7.4): -2.0542865
• Log P: -0.44262373
• Molar Refractivity: 45.5859 cm^3
• Polarizability: 16.610966 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.301

Product Information

• Purity: 95+%