2-[butyl(methyl)amino]pyridine-4-carboxylic acid

• ChemBase ID: 48458
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(cc(C(=O)O)ccn1)N(CCCC)C
• Canonical SMILES: CN(c1cc(ccn1)C(=O)O)CCCC
• InChI: InChI=1S/C11H16N2O2/c1-3-4-7-13(2)10-8-9(11(14)15)5-6-12-10/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)
• InChIKey: ICBHWWAWCPDMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[butyl(methyl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[butyl(methyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-[Butyl(methyl)amino]isonicotinic acid

Database IDs

• MDL Number: MFCD11132101
• PubChem SID: 162053221
• PubChem CID: 28400547

CALCULATED PROPERTIES

• Acid pKa: 0.8906121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73919654
• LogD (pH = 7.4): 0.36941126
• Log P: 0.74680495
• Molar Refractivity: 59.773 cm^3
• Polarizability: 22.111923 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