ethyl 5-hydroxy-2-oxo-2,3-dihydro-1H-1-benzazepine-4-carboxylate

• ChemBase ID: 171099
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c12c(C(=C(CC(=O)N1)C(=O)OCC)O)cccc2
• Canonical SMILES: CCOC(=O)C1=C(O)c2ccccc2NC(=O)C1
• InChI: InChI=1S/C13H13NO4/c1-2-18-13(17)9-7-11(15)14-10-6-4-3-5-8(10)12(9)16/h3-6,16H,2,7H2,1H3,(H,14,15)
• InChIKey: PLGDATYQXDDDLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-2-oxo-2,3-dihydro-1H-1-benzazepine-4-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-2-oxo-1,3-dihydro-1-benzazepine-4-carboxylate
• Synonyms: 2,3-Dihydro-5-hydroxy-2-oxo-1H-1-benzazepine-4-carboxylic Acid Ethyl Ester; 5-Hydroxy-2-oxo-2,3-dihydro-1H-[1]benzazephe-4-carboxylic Acid Ethyl Ester

Database IDs

• CAS Number: 108993-98-2
• PubChem SID: 164227009
• PubChem CID: 54699153

CALCULATED PROPERTIES

• Acid pKa: 6.721058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0741962
• LogD (pH = 7.4): 0.34104195
• Log P: 1.0995082
• Molar Refractivity: 67.3127 cm^3
• Polarizability: 24.927353 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White to Off-White Solid
• Melting Point: 197-200°C

Safety Information

• Storage Condition: -20°C Freezer