6-(diethylamino)pyridine-3-carboxylic acid

• ChemBase ID: 264551
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(C(=O)O)cnc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)O)CC
• InChI: InChI=1S/C10H14N2O2/c1-3-12(4-2)9-6-5-8(7-11-9)10(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)
• InChIKey: JWNZJVCIBXXKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(diethylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(diethylamino)pyridine-3-carboxylic acid
• Synonyms: 6-(diethylamino)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07376806
• PubChem SID: 164320461
• PubChem CID: 16772244

CALCULATED PROPERTIES

• Acid pKa: 1.9780711
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1133312
• LogD (pH = 7.4): -0.8374024
• Log P: 0.1667776
• Molar Refractivity: 55.3966 cm^3
• Polarizability: 20.275152 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.572

Product Information

• Purity: 95%