5-[4-(dimethylamino)phenyl]pyridine-3-carboxylic acid

• ChemBase ID: 238086
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1(C(=O)O)cc(c2ccc(N(C)C)cc2)cnc1
• Canonical SMILES: CN(c1ccc(cc1)c1cncc(c1)C(=O)O)C
• InChI: InChI=1S/C14H14N2O2/c1-16(2)13-5-3-10(4-6-13)11-7-12(14(17)18)9-15-8-11/h3-9H,1-2H3,(H,17,18)
• InChIKey: SKTBMKWUAWRZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(dimethylamino)phenyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[4-(dimethylamino)phenyl]pyridine-3-carboxylic acid
• Synonyms: 5-[4-(dimethylamino)phenyl]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11933509
• PubChem SID: 164293996
• PubChem CID: 39232094

CALCULATED PROPERTIES

• Acid pKa: 3.7860167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36031243
• LogD (pH = 7.4): -1.115705
• Log P: 0.9434275
• Molar Refractivity: 70.7221 cm^3
• Polarizability: 27.528605 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): 2.966

Product Information

• Purity: 95%