2,2-dimethyl-1,4-oxazepane hydrochloride

• ChemBase ID: 63861
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: CC1(C)CNCCCO1.Cl
• Canonical SMILES: CC1(C)CNCCCO1.Cl
• InChI: InChI=1S/C7H15NO.ClH/c1-7(2)6-8-4-3-5-9-7;/h8H,3-6H2,1-2H3;1H
• InChIKey: FYKKRGFPBCKTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1313738-94-1
• MDL Number: MFCD19382172
• PubChem SID: 162029600
• PubChem CID: 53346554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.872212
• LogD (pH = 7.4): -2.154627
• Log P: 0.3457325
• Molar Refractivity: 37.6903 cm^3
• Polarizability: 15.112169 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 0.661

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%