4-(1,2,3,4-tetrahydroquinolin-1-yl)benzoic acid

• ChemBase ID: 240610
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: N1(c2c(CCC1)cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)N1CCCc2c1cccc2
• InChI: InChI=1S/C16H15NO2/c18-16(19)13-7-9-14(10-8-13)17-11-3-5-12-4-1-2-6-15(12)17/h1-2,4,6-10H,3,5,11H2,(H,18,19)
• InChIKey: SGCYMVDJMGVVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11922634
• PubChem SID: 164296520
• PubChem CID: 29054790

CALCULATED PROPERTIES

• Acid pKa: 4.630704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.855461
• LogD (pH = 7.4): 1.0783812
• Log P: 3.7788877
• Molar Refractivity: 74.6077 cm^3
• Polarizability: 28.09794 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 4.678

Product Information

• Purity: 95%