2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

• ChemBase ID: 40307
• Molecular Formular: C21H19Cl2NO3
• Molecular Mass: 404.28646
• Monoisotopic Mass: 403.07419883
• SMILES: N1(C(=O)c2c(C(C1c1c(cc(cc1)Cl)Cl)C(=O)O)cccc2)C1CCCC1
• Canonical SMILES: OC(=O)C1C(c2ccc(cc2Cl)Cl)N(C2CCCC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C21H19Cl2NO3/c22-12-9-10-16(17(23)11-12)19-18(21(26)27)14-7-3-4-8-15(14)20(25)24(19)13-5-1-2-6-13/h3-4,7-11,13,18-19H,1-2,5-6H2,(H,26,27)
• InChIKey: BIGGWCFMLOZZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
• Synonyms: 2-Cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxylic acid

Database IDs

• MDL Number: MFCD03001198
• PubChem SID: 162045070
• PubChem CID: 2763444

CALCULATED PROPERTIES

• Acid pKa: 4.0024443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.529611
• LogD (pH = 7.4): 1.8791068
• Log P: 5.03681
• Molar Refractivity: 104.6309 cm^3
• Polarizability: 40.319122 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 213 - 215 °C; 213-215°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%