2-(dipropylamino)pyridine-4-carboxylic acid

• ChemBase ID: 48467
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: c1(cc(C(=O)O)ccn1)N(CCC)CCC
• Canonical SMILES: CCCN(c1nccc(c1)C(=O)O)CCC
• InChI: InChI=1S/C12H18N2O2/c1-3-7-14(8-4-2)11-9-10(12(15)16)5-6-13-11/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
• InChIKey: GEZXWYXVYBSDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dipropylamino)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(dipropylamino)pyridine-4-carboxylic acid
• Synonyms: 2-(Dipropylamino)isonicotinic acid

Database IDs

• MDL Number: MFCD11132060
• PubChem SID: 162053230
• PubChem CID: 21085461

CALCULATED PROPERTIES

• Acid pKa: 0.89175475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1754987
• LogD (pH = 7.4): 0.786391
• Log P: 1.1837118
• Molar Refractivity: 64.4446 cm^3
• Polarizability: 23.949081 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false