1-(2-methoxyethyl)-1,4-diazepane hydrochloride

• ChemBase ID: 265962
• Molecular Formular: C8H19ClN2O
• Molecular Mass: 194.70226
• Monoisotopic Mass: 194.11859092
• SMILES: N1(CCCNCC1)CCOC.Cl
• Canonical SMILES: COCCN1CCNCCC1.Cl
• InChI: InChI=1S/C8H18N2O.ClH/c1-11-8-7-10-5-2-3-9-4-6-10;/h9H,2-8H2,1H3;1H
• InChIKey: OCHPCJABTDXDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(2-methoxyethyl)-1,4-diazepane hydrochloride
• Synonyms: 1-(2-methoxyethyl)-1,4-diazepane hydrochloride

Database IDs

• MDL Number: MFCD16040001
• PubChem SID: 164321872
• PubChem CID: 47002557

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.2988315
• LogD (pH = 7.4): -3.1889863
• Log P: -0.33277467
• Molar Refractivity: 46.6524 cm^3
• Polarizability: 18.481222 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 0.104

Product Information

• Purity: 95%