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

• ChemBase ID: 72054
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1c2c(ccc1C(C)O)OCCNC2
• Canonical SMILES: CC(c1ccc2c(c1)CNCCO2)O
• InChI: InChI=1S/C11H15NO2/c1-8(13)9-2-3-11-10(6-9)7-12-4-5-14-11/h2-3,6,8,12-13H,4-5,7H2,1H3
• InChIKey: INWAXVIEHILFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104252
• PubChem CID: 55279298

CALCULATED PROPERTIES

• Acid pKa: 14.787671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0927215
• LogD (pH = 7.4): -0.5101789
• Log P: 0.8516237
• Molar Refractivity: 55.0349 cm^3
• Polarizability: 21.616297 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT