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

• ChemBase ID: 40095
• Molecular Formular: C22H22ClNO3
• Molecular Mass: 383.86798
• Monoisotopic Mass: 383.12882125
• SMILES: N1(C(=O)c2c(C(C1c1ccc(cc1)Cl)C(=O)O)cccc2)C1CCCCC1
• Canonical SMILES: OC(=O)C1C(c2ccc(cc2)Cl)N(C2CCCCC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C22H22ClNO3/c23-15-12-10-14(11-13-15)20-19(22(26)27)17-8-4-5-9-18(17)21(25)24(20)16-6-2-1-3-7-16/h4-5,8-13,16,19-20H,1-3,6-7H2,(H,26,27)
• InChIKey: APWDGIQCCPTEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03001191
• PubChem SID: 162044858
• PubChem CID: 2763389

CALCULATED PROPERTIES

• Acid pKa: 4.162375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.522932
• LogD (pH = 7.4): 1.8186032
• Log P: 4.877334
• Molar Refractivity: 104.4271 cm^3
• Polarizability: 40.246105 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 °C; 197-199°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%