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

• ChemBase ID: 277629
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(C(=O)CCc2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C12H13NO3/c14-11-6-5-9-3-1-2-4-10(9)13(11)8-7-12(15)16/h1-4H,5-8H2,(H,15,16)
• InChIKey: YBSBSZPGEZVFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09736552
• PubChem SID: 164333539
• PubChem CID: 16789776

CALCULATED PROPERTIES

• Acid pKa: 4.2343388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1905615
• LogD (pH = 7.4): -1.9141195
• Log P: 1.095681
• Molar Refractivity: 58.0858 cm^3
• Polarizability: 22.37755 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.254

Product Information

• Purity: 95%