4-(dimethylamino)pyridine-2-carboxylic acid

• ChemBase ID: 113916
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(cc(N(C)C)ccn1)C(=O)O
• Canonical SMILES: CN(c1ccnc(c1)C(=O)O)C
• InChI: InChI=1S/C8H10N2O2/c1-10(2)6-3-4-9-7(5-6)8(11)12/h3-5H,1-2H3,(H,11,12)
• InChIKey: VCLGAZSRYZRTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 890092-04-3
• MDL Number: MFCD04971955
• PubChem SID: 162100535
• PubChem CID: 2050134

CALCULATED PROPERTIES

• Acid pKa: 2.1999593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.77295315
• LogD (pH = 7.4): -0.78737944
• Log P: -0.77345645
• Molar Refractivity: 45.2139 cm^3
• Polarizability: 16.612318 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Partition Coefficient: 0.264
• Hydrophobicity(logP): 1.714

Product Information

• Purity: 95%; 95+%