1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethan-1-one

• ChemBase ID: 57884
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1c2c(ccc1C(=O)C)OCCNC2
• Canonical SMILES: CC(=O)c1ccc2c(c1)CNCCO2
• InChI: InChI=1S/C11H13NO2/c1-8(13)9-2-3-11-10(6-9)7-12-4-5-14-11/h2-3,6,12H,4-5,7H2,1H3
• InChIKey: UGDDZIHTDHFYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethanone
• Synonyms: 1-(2,3,4,5-Tetrahydro-1,4-benzoxazepin-7-yl)-ethanol

Database IDs

• MDL Number: MFCD13461780
• PubChem SID: 162062647
• PubChem CID: 10058378

CALCULATED PROPERTIES

• Acid pKa: 16.238363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.041139
• LogD (pH = 7.4): -0.36629397
• Log P: 0.76004595
• Molar Refractivity: 54.203 cm^3
• Polarizability: 21.053766 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false