2-[butyl(methyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 48483
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(c(nccc1)N(CCCC)C)C(=O)O
• Canonical SMILES: CCCCN(c1ncccc1C(=O)O)C
• InChI: InChI=1S/C11H16N2O2/c1-3-4-8-13(2)10-9(11(14)15)6-5-7-12-10/h5-7H,3-4,8H2,1-2H3,(H,14,15)
• InChIKey: RUGVEAAWMJLLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[butyl(methyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[butyl(methyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[Butyl(methyl)amino]nicotinic acid

Database IDs

• MDL Number: MFCD11132104
• PubChem SID: 162053246
• PubChem CID: 28400553

CALCULATED PROPERTIES

• Acid pKa: 2.458253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7708825
• LogD (pH = 7.4): -0.035015125
• Log P: 0.7939021
• Molar Refractivity: 59.773 cm^3
• Polarizability: 22.112827 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false