2-(diethylamino)pyridine-3-carboxylic acid

• ChemBase ID: 48480
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(c(nccc1)N(CC)CC)C(=O)O
• Canonical SMILES: CCN(c1ncccc1C(=O)O)CC
• InChI: InChI=1S/C10H14N2O2/c1-3-12(4-2)9-8(10(13)14)6-5-7-11-9/h5-7H,3-4H2,1-2H3,(H,13,14)
• InChIKey: UBHPSUKLWQYINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(diethylamino)pyridine-3-carboxylic acid
• Synonyms: 2-(Diethylamino)nicotinic acid

Database IDs

• MDL Number: MFCD07379592
• PubChem SID: 162053243
• PubChem CID: 24266717

CALCULATED PROPERTIES

• Acid pKa: 2.447513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16163746
• LogD (pH = 7.4): -0.6646873
• Log P: 0.18608364
• Molar Refractivity: 55.3966 cm^3
• Polarizability: 20.276962 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false