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

• ChemBase ID: 40304
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c1ccc2c(c1)C(=O)N(C(C2C(=O)O)c1ccc(cc1)[N+](=O)[O-])C1CCCC1
• Canonical SMILES: OC(=O)C1C(c2ccc(cc2)[N+](=O)[O-])N(C2CCCC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C21H20N2O5/c24-20-17-8-4-3-7-16(17)18(21(25)26)19(22(20)14-5-1-2-6-14)13-9-11-15(12-10-13)23(27)28/h3-4,7-12,14,18-19H,1-2,5-6H2,(H,25,26)
• InChIKey: LOGQLWSGZYINEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03425722
• PubChem SID: 162045067
• PubChem CID: 2763442

CALCULATED PROPERTIES

• Acid pKa: 3.5392313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8145928
• LogD (pH = 7.4): 0.40535074
• Log P: 3.768705
• Molar Refractivity: 102.346 cm^3
• Polarizability: 38.43723 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202 °C; 200-202°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%