1-methyl-1,4-diazepan-5-one hydrochloride

• ChemBase ID: 292710
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: Cl.CN1CCNC(=O)CC1
• Canonical SMILES: CN1CCNC(=O)CC1.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c1-8-4-2-6(9)7-3-5-8;/h2-5H2,1H3,(H,7,9);1H
• InChIKey: RLLQETHLAUCYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,4-diazepan-5-one hydrochloride
• IUPAC Traditional name: 1-methyl-1,4-diazepan-5-one hydrochloride
• Synonyms: 1-Methyl-1,4-diazepan-5-one hydrochloride

Database IDs

• CAS Number: 854828-87-8
• PubChem SID: 180678241
• PubChem CID: 70700992

CALCULATED PROPERTIES

• Acid pKa: 14.8783245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3187618
• LogD (pH = 7.4): -1.5543855
• Log P: -0.849626
• Molar Refractivity: 35.522 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%