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

• ChemBase ID: 273157
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1(C(=O)CCc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C11H11NO3/c13-10-6-5-8-3-1-2-4-9(8)12(10)7-11(14)15/h1-4H,5-7H2,(H,14,15)
• InChIKey: LQGIKCCIECNYHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09730955
• PubChem SID: 164329067
• PubChem CID: 16784221

CALCULATED PROPERTIES

• Acid pKa: 3.9211762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7266227
• LogD (pH = 7.4): -2.343854
• Log P: 0.8586682
• Molar Refractivity: 53.3864 cm^3
• Polarizability: 20.544733 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.199

Product Information

• Purity: 95%