2-[(butan-2-yl)amino]pyridine-4-carboxylic acid

• ChemBase ID: 49429
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(c1cc(ncc1)NC(CC)C)O
• Canonical SMILES: CC(Nc1cc(ccn1)C(=O)O)CC
• InChI: InChI=1S/C10H14N2O2/c1-3-7(2)12-9-6-8(10(13)14)4-5-11-9/h4-7H,3H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: UJINVBFLHIOPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(butan-2-yl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(sec-butylamino)pyridine-4-carboxylic acid
• Synonyms: 2-(sec-Butylamino)isonicotinic acid

Database IDs

• CAS Number: 1019388-11-4
• MDL Number: MFCD11131996
• PubChem SID: 162054192
• PubChem CID: 43176705

CALCULATED PROPERTIES

• Acid pKa: 0.8868422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.071175724
• LogD (pH = 7.4): -0.23288612
• Log P: 0.07693442
• Molar Refractivity: 55.356 cm^3
• Polarizability: 20.276587 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false