3-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)propanoic acid

• ChemBase ID: 18296
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C13H13NO3/c1-9-8-12(15)14(7-6-13(16)17)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,16,17)
• InChIKey: NPTAVQKWQVMARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methyl-2-oxoquinolin-1-yl)propanoic acid
• Synonyms: 3-(4-Methyl-2-oxo-2H-quinolin-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD00436396
• PubChem SID: 160981603
• PubChem CID: 666041

CALCULATED PROPERTIES

• Acid pKa: 4.228965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18428397
• LogD (pH = 7.4): -1.5379437
• Log P: 1.475599
• Molar Refractivity: 63.4611 cm^3
• Polarizability: 24.037445 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false