2-phenyl-1,4-oxazepane hydrochloride

• ChemBase ID: 241328
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: N1CC(OCCC1)c1ccccc1.Cl
• Canonical SMILES: C1CCOC(CN1)c1ccccc1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-2-5-10(6-3-1)11-9-12-7-4-8-13-11;/h1-3,5-6,11-12H,4,7-9H2;1H
• InChIKey: WXRPYOWHVWLMKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,4-oxazepane hydrochloride
• IUPAC Traditional name: 2-phenyl-1,4-oxazepane hydrochloride
• Synonyms: 2-phenyl-1,4-oxazepane hydrochloride

Database IDs

• MDL Number: MFCD22421858
• PubChem SID: 164297238
• PubChem CID: 71756764

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7165235
• LogD (pH = 7.4): -0.5148396
• Log P: 1.432821
• Molar Refractivity: 52.9161 cm^3
• Polarizability: 21.035585 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.181

Product Information

• Purity: 95%