2-benzyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 812928
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: c1cc2c(cc1)CC(N(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1Cc1ccccc1
• InChI: InChI=1S/C17H17NO2/c19-17(20)16-10-14-8-4-5-9-15(14)12-18(16)11-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,19,20)
• InChIKey: XAUPAEYPYJHZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-benzyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-BENZYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 54329-48-5

CALCULATED PROPERTIES

• Acid pKa: 1.7008402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6411452
• LogD (pH = 7.4): 0.6355849
• Log P: 0.64107066
• Molar Refractivity: 78.3528 cm^3
• Polarizability: 30.438354 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%