1,4-dioxepan-6-amine hydrochloride

• ChemBase ID: 238504
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: O1CC(N)COCC1.Cl
• Canonical SMILES: NC1COCCOC1.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c6-5-3-7-1-2-8-4-5;/h5H,1-4,6H2;1H
• InChIKey: XKKCZGYGBFKDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxepan-6-amine hydrochloride
• IUPAC Traditional name: 1,4-dioxepan-6-amine hydrochloride
• Synonyms: 1,4-dioxepan-6-amine hydrochloride

Database IDs

• MDL Number: MFCD22378607
• PubChem SID: 164294414
• PubChem CID: 71756183

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7399516
• LogD (pH = 7.4): -2.4376082
• Log P: -0.83116776
• Molar Refractivity: 29.707 cm^3
• Polarizability: 12.143482 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): -0.834

Product Information

• Purity: 95%