5-[(4-methylpyridin-2-yl)carbamoyl]pentanoic acid

• ChemBase ID: 14182
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1(cc(ccn1)C)NC(=O)CCCCC(=O)O
• Canonical SMILES: Cc1cc(NC(=O)CCCCC(=O)O)ncc1
• InChI: InChI=1S/C12H16N2O3/c1-9-6-7-13-10(8-9)14-11(15)4-2-3-5-12(16)17/h6-8H,2-5H2,1H3,(H,16,17)(H,13,14,15)
• InChIKey: IJVVSZYWTSPYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methylpyridin-2-yl)carbamoyl]pentanoic acid
• IUPAC Traditional name: 5-[(4-methylpyridin-2-yl)carbamoyl]pentanoic acid
• Synonyms: 6-[(4-Methylpyridin-2-yl)amino]-6-oxohexanoic acid

Database IDs

• MDL Number: MFCD01116365
• PubChem SID: 160977489
• PubChem CID: 3131252

CALCULATED PROPERTIES

• Acid pKa: 3.7936153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1389046
• LogD (pH = 7.4): -1.3939171
• Log P: 0.6783493
• Molar Refractivity: 64.2141 cm^3
• Polarizability: 23.992226 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false