1-benzoyl-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase ID: 268734
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: N1(C(=O)c2ccccc2)c2c(cc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCc2c1ccc(c2)C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H15NO3/c19-16(12-5-2-1-3-6-12)18-10-4-7-13-11-14(17(20)21)8-9-15(13)18/h1-3,5-6,8-9,11H,4,7,10H2,(H,20,21)
• InChIKey: QRVBYTHQWPHPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC Traditional name: 1-benzoyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
• Synonyms: 1-benzoyl-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

Database IDs

• MDL Number: MFCD08753740
• PubChem SID: 164324644
• PubChem CID: 43325424

CALCULATED PROPERTIES

• Acid pKa: 4.111462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6684281
• LogD (pH = 7.4): -0.020462176
• Log P: 3.0712368
• Molar Refractivity: 79.8742 cm^3
• Polarizability: 30.050957 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.783

Product Information

• Purity: 95%