2-cyclohexyl-1-oxo-3-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

• ChemBase ID: 40308
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: N1(C(=O)c2c(C(C1c1ccccc1)C(=O)O)cccc2)C1CCCCC1
• Canonical SMILES: OC(=O)C1C(c2ccccc2)N(C2CCCCC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C22H23NO3/c24-21-18-14-8-7-13-17(18)19(22(25)26)20(15-9-3-1-4-10-15)23(21)16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,19-20H,2,5-6,11-12H2,(H,25,26)
• InChIKey: OHMNZXDXOKJCME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-1-oxo-3-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
• Synonyms: 2-Cyclohexyl-1-oxo-3-phenyl-1,2,3,4-tetrahydro-4-isoquinolinecarboxylic acid

Database IDs

• CAS Number: 73349-37-8
• MDL Number: MFCD03016042
• PubChem SID: 162045071
• PubChem CID: 2763445

CALCULATED PROPERTIES

• Acid pKa: 4.2299924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9829078
• LogD (pH = 7.4): 1.2604355
• Log P: 4.273289
• Molar Refractivity: 99.6223 cm^3
• Polarizability: 38.371925 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 240 °C; 237-240°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%