6-[methyl(2-methylpropyl)carbamoyl]pyridine-2-carboxylic acid

• ChemBase ID: 278693
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: n1c(C(=O)N(CC(C)C)C)cccc1C(=O)O
• Canonical SMILES: CC(CN(C(=O)c1cccc(n1)C(=O)O)C)C
• InChI: InChI=1S/C12H16N2O3/c1-8(2)7-14(3)11(15)9-5-4-6-10(13-9)12(16)17/h4-6,8H,7H2,1-3H3,(H,16,17)
• InChIKey: ZRLPDCXLEKQXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[methyl(2-methylpropyl)carbamoyl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[methyl(2-methylpropyl)carbamoyl]pyridine-2-carboxylic acid
• Synonyms: 6-[methyl(2-methylpropyl)carbamoyl]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD12434349
• PubChem SID: 164334603
• PubChem CID: 43558471

CALCULATED PROPERTIES

• Acid pKa: 3.5880055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18292853
• LogD (pH = 7.4): -1.6211402
• Log P: 1.7271526
• Molar Refractivity: 63.0293 cm^3
• Polarizability: 23.852867 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.219

Product Information

• Purity: 95%