ethyl 4-{[(2,3-dihydro-1H-inden-5-yl)carbamoyl]amino}benzoate

• ChemBase ID: 58896
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: C(=O)(Nc1cc2c(cc1)CCC2)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H20N2O3/c1-2-24-18(22)14-7-9-16(10-8-14)20-19(23)21-17-11-6-13-4-3-5-15(13)12-17/h6-12H,2-5H2,1H3,(H2,20,21,23)
• InChIKey: OYMZUMNATVNKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(2,3-dihydro-1H-inden-5-yl)carbamoyl]amino}benzoate
• IUPAC Traditional name: ethyl 4-{[(2,3-dihydro-1H-inden-5-yl)carbamoyl]amino}benzoate
• Synonyms: Ethyl 4-{[(2,3-dihydro-1H-inden-5-yl)carbamoyl]-amino}benzoate; ethyl 4-{[(2,3-dihydro-1H-inden-5-yl)carbamoyl]amino}benzoate

Database IDs

• MDL Number: MFCD06105406
• PubChem SID: 162063659
• PubChem CID: 56773833

CALCULATED PROPERTIES

• Acid pKa: 11.243029
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4866247
• LogD (pH = 7.4): 4.4865665
• Log P: 4.4866257
• Molar Refractivity: 95.7079 cm^3
• Polarizability: 34.9827 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 215 °C; 212-215°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%