1-methyl-1,4-diazepan-2-one hydrochloride

• ChemBase ID: 63881
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: CN1CCCNCC1=O.Cl
• Canonical SMILES: O=C1CNCCCN1C.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c1-8-4-2-3-7-5-6(8)9;/h7H,2-5H2,1H3;1H
• InChIKey: FTNDDOQJRISISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,4-diazepan-2-one hydrochloride
• IUPAC Traditional name: 1-methyl-1,4-diazepan-2-one hydrochloride
• Synonyms: 1-Methyl-1,4-diazepan-2-one hydrochloride

Database IDs

• CAS Number: 685859-01-2
• MDL Number: MFCD19443962
• PubChem SID: 162029620
• PubChem CID: 21962093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5066376
• LogD (pH = 7.4): -1.7849865
• Log P: -1.1860509
• Molar Refractivity: 35.29 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

Product Information

• Purity: >95%