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

• ChemBase ID: 268001
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c12C(=O)NCCOc1cccc2
• Canonical SMILES: O=C1NCCOc2c1cccc2
• InChI: InChI=1S/C9H9NO2/c11-9-7-3-1-2-4-8(7)12-6-5-10-9/h1-4H,5-6H2,(H,10,11)
• InChIKey: FGKQHXRVPDLTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02726416
• PubChem SID: 164323911
• PubChem CID: 340629

CALCULATED PROPERTIES

• Acid pKa: 14.112256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7183659
• LogD (pH = 7.4): 0.7183659
• Log P: 0.71836597
• Molar Refractivity: 44.5273 cm^3
• Polarizability: 16.802422 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.978

Product Information

• Purity: 95%