2-benzyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid

• ChemBase ID: 64636
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: c12c(C(=O)O)cccc2CCN(C1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cccc2c1CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C17H17NO2/c19-17(20)15-8-4-7-14-9-10-18(12-16(14)15)11-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,19,20)
• InChIKey: GUQLZRGVJWNFOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid
• IUPAC Traditional name: 2-benzyl-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
• Synonyms: 2-Benzyl-1,2,3,4-tetrahydroisoquinoline-8-carboxylic acid

Database IDs

• CAS Number: 1053656-29-3
• MDL Number: MFCD09999260
• PubChem SID: 162030375
• PubChem CID: 37818977

CALCULATED PROPERTIES

• Acid pKa: 3.6941469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61518246
• LogD (pH = 7.4): 0.5306619
• Log P: 0.61615455
• Molar Refractivity: 79.7791 cm^3
• Polarizability: 30.33068 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%