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

• ChemBase ID: 270351
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C(=O)CCc2c1cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C13H15NO3/c15-12-8-7-10-4-1-2-5-11(10)14(12)9-3-6-13(16)17/h1-2,4-5H,3,6-9H2,(H,16,17)
• InChIKey: HFUZTQLOCFRFOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09805832
• PubChem SID: 164326261
• PubChem CID: 20121064

CALCULATED PROPERTIES

• Acid pKa: 4.331985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18967448
• LogD (pH = 7.4): -1.5551349
• Log P: 1.3843422
• Molar Refractivity: 62.8408 cm^3
• Polarizability: 24.211859 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.511

Product Information

• Purity: 95%