2-(butylamino)pyridine-4-carboxylic acid

• ChemBase ID: 49302
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(c1cc(ncc1)NCCCC)O
• Canonical SMILES: CCCCNc1cc(ccn1)C(=O)O
• InChI: InChI=1S/C10H14N2O2/c1-2-3-5-11-9-7-8(10(13)14)4-6-12-9/h4,6-7H,2-3,5H2,1H3,(H,11,12)(H,13,14)
• InChIKey: XVUXMMXRSXRTAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylamino)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(butylamino)pyridine-4-carboxylic acid
• Synonyms: 2-(Butylamino)isonicotinic acid

Database IDs

• CAS Number: 77314-78-4
• MDL Number: MFCD11132079
• PubChem SID: 162054065
• PubChem CID: 13500880

CALCULATED PROPERTIES

• Acid pKa: 0.8857911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09816709
• LogD (pH = 7.4): -0.19074154
• Log P: 0.1035407
• Molar Refractivity: 55.5382 cm^3
• Polarizability: 20.276691 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false