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

• ChemBase ID: 50429
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: C1NCCC(=O)N(C1)CCC.Cl
• Canonical SMILES: CCCN1CCNCCC1=O.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c1-2-6-10-7-5-9-4-3-8(10)11;/h9H,2-7H2,1H3;1H
• InChIKey: UBQTWXBEKIVMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propyl-1,4-diazepan-5-one hydrochloride
• IUPAC Traditional name: 4-propyl-1,4-diazepan-5-one hydrochloride
• Synonyms: 4-Propyl-1,4-diazepan-5-one hydrochloride

Database IDs

• MDL Number: MFCD16628200
• PubChem SID: 162055192
• PubChem CID: 53410163

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6855066
• LogD (pH = 7.4): -0.9534128
• Log P: -0.1296675
• Molar Refractivity: 44.3966 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false