2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one

• ChemBase ID: 258551
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N1C(=O)CCOc2c1cccc2
• Canonical SMILES: O=C1CCOc2c(N1)cccc2
• InChI: InChI=1S/C9H9NO2/c11-9-5-6-12-8-4-2-1-3-7(8)10-9/h1-4H,5-6H2,(H,10,11)
• InChIKey: VQUQMVAKPPWYNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one
• IUPAC Traditional name: 3,5-dihydro-2H-1,5-benzoxazepin-4-one
• Synonyms: 2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one

Database IDs

• MDL Number: MFCD09832136
• PubChem SID: 164314461
• PubChem CID: 12998422

CALCULATED PROPERTIES

• Acid pKa: 12.411675
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9916266
• LogD (pH = 7.4): 0.9916227
• Log P: 0.9916267
• Molar Refractivity: 45.5245 cm^3
• Polarizability: 17.003267 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.152

Product Information

• Purity: 95%