1-(1,4-diazepan-1-yl)-2-methoxyethan-1-one hydrochloride

• ChemBase ID: 33195
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: N1(C(=O)COC)CCCNCC1.Cl
• Canonical SMILES: COCC(=O)N1CCNCCC1.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c1-12-7-8(11)10-5-2-3-9-4-6-10;/h9H,2-7H2,1H3;1H
• InChIKey: WSRBAYUAHOYTQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-diazepan-1-yl)-2-methoxyethan-1-one hydrochloride
• IUPAC Traditional name: 1-(1,4-diazepan-1-yl)-2-methoxyethanone hydrochloride
• Synonyms: 1-(Methoxyacetyl)-1,4-diazepane hydrochloride

Database IDs

• MDL Number: MFCD11696399
• PubChem SID: 160996502
• PubChem CID: 44118454

CALCULATED PROPERTIES

• Acid pKa: 19.824928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.112184
• LogD (pH = 7.4): -2.4794621
• Log P: -1.2330264
• Molar Refractivity: 46.3335 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false