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

• ChemBase ID: 11374
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: N1(C(=O)c2ccccc2)C(Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1
• InChI: InChI=1S/C17H15NO3/c19-16(12-6-2-1-3-7-12)18-11-14-9-5-4-8-13(14)10-15(18)17(20)21/h1-9,15H,10-11H2,(H,20,21)
• InChIKey: QBBPKILWLZTVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-Benzoyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 115732-15-5
• MDL Number: MFCD00532902
• PubChem SID: 160974681
• PubChem CID: 570005

CALCULATED PROPERTIES

• Acid pKa: 3.728417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95417905
• LogD (pH = 7.4): -0.5682648
• Log P: 2.7255394
• Molar Refractivity: 78.6819 cm^3
• Polarizability: 29.898151 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.623

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%