1,3,3-trimethylpiperazin-2-one hydrochloride

• ChemBase ID: 237223
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: C1(=O)N(CCNC1(C)C)C.Cl
• Canonical SMILES: CN1CCNC(C1=O)(C)C.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c1-7(2)6(10)9(3)5-4-8-7;/h8H,4-5H2,1-3H3;1H
• InChIKey: NTLTZZRCZFKPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethylpiperazin-2-one hydrochloride
• IUPAC Traditional name: 1,3,3-trimethylpiperazin-2-one hydrochloride
• Synonyms: 1,3,3-trimethylpiperazin-2-one hydrochloride

Database IDs

• MDL Number: MFCD15072084
• PubChem SID: 164293133
• PubChem CID: 68554123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9974966
• LogD (pH = 7.4): -0.48077843
• Log P: -0.24448046
• Molar Refractivity: 39.6318 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.957

Product Information

• Purity: 95%