1-methylpiperazin-2-one hydrochloride

• ChemBase ID: 278143
• Molecular Formular: C5H11ClN2O
• Molecular Mass: 150.60664
• Monoisotopic Mass: 150.05599066
• SMILES: N1(C(=O)CNCC1)C.Cl
• Canonical SMILES: O=C1CNCCN1C.Cl
• InChI: InChI=1S/C5H10N2O.ClH/c1-7-3-2-6-4-5(7)8;/h6H,2-4H2,1H3;1H
• InChIKey: KMRWHESBJZFGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperazin-2-one hydrochloride
• IUPAC Traditional name: 1-methylpiperazin-2-one hydrochloride
• Synonyms: 1-methylpiperazin-2-one hydrochloride

Database IDs

• CAS Number: 109384-27-2
• MDL Number: MFCD06662557
• PubChem SID: 164334053
• PubChem CID: 17060766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8026
• LogD (pH = 7.4): -1.4073303
• Log P: -1.2460105
• Molar Refractivity: 30.4246 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.081

Product Information

• Purity: 95%; 96%