2-cyclohexyl-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

• ChemBase ID: 39816
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: N1(C(=O)c2c(C(C1c1ccc(cc1)OC)C(=O)O)cccc2)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1)C1C(C(=O)O)c2ccccc2C(=O)N1C1CCCCC1
• InChI: InChI=1S/C23H25NO4/c1-28-17-13-11-15(12-14-17)21-20(23(26)27)18-9-5-6-10-19(18)22(25)24(21)16-7-3-2-4-8-16/h5-6,9-14,16,20-21H,2-4,7-8H2,1H3,(H,26,27)
• InChIKey: WOHZWTZTQYRNHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03001220
• PubChem SID: 161003123
• PubChem CID: 2763323

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.6767142
• LogD (pH = 7.4): 1.0003095
• Log P: 4.115618
• Molar Refractivity: 106.0855 cm^3
• Polarizability: 40.893375 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.073717
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 171 - 172 °C; 171-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%