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

• ChemBase ID: 50427
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: C1(=O)N(CCNCC1)C.Cl
• Canonical SMILES: CN1CCNCCC1=O.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c1-8-5-4-7-3-2-6(8)9;/h7H,2-5H2,1H3;1H
• InChIKey: VNIITBBDEHGCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16872041
• PubChem SID: 162055190
• PubChem CID: 18506888

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5652392
• LogD (pH = 7.4): -1.8331734
• Log P: -1.0089978
• Molar Refractivity: 35.124 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false