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

• ChemBase ID: 253043
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1C(=O)C(Cc2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCC1Cc2ccccc2NC1=O
• InChI: InChI=1S/C12H13NO3/c14-11(15)6-5-9-7-8-3-1-2-4-10(8)13-12(9)16/h1-4,9H,5-7H2,(H,13,16)(H,14,15)
• InChIKey: WSLCTTTURUNBEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoic acid
• Synonyms: 3-(2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD08691314
• PubChem SID: 164308953
• PubChem CID: 16227583

CALCULATED PROPERTIES

• Acid pKa: 4.262735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36899814
• LogD (pH = 7.4): -1.3613062
• Log P: 1.6285007
• Molar Refractivity: 59.6278 cm^3
• Polarizability: 22.378403 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.314

Product Information

• Purity: 95%