4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)benzoic acid

• ChemBase ID: 310718
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: N1(Cc2c(CC1)cccc2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H17NO2/c19-17(20)15-7-5-13(6-8-15)11-18-10-9-14-3-1-2-4-16(14)12-18/h1-8H,9-12H2,(H,19,20)
• InChIKey: YGDCSVTTWQYOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)benzoic acid
• IUPAC Traditional name: 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoic acid
• Synonyms: 4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)benzoic acid

Database IDs

• CAS Number: 333357-96-3
• MDL Number: MFCD00976439

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6162917
• LogD (pH = 7.4): 0.55697703
• Log P: 0.62183255
• Molar Refractivity: 79.7791 cm^3
• Polarizability: 30.330061 Å^3
• Polar Surface Area: 40.54 Å^2