4-methylpiperazin-2-one

• ChemBase ID: 71029
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: N1C(=O)CN(CC1)C
• Canonical SMILES: CN1CCNC(=O)C1
• InChI: InChI=1S/C5H10N2O/c1-7-3-2-6-5(8)4-7/h2-4H2,1H3,(H,6,8)
• InChIKey: KVIZTDNKHOCNAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperazin-2-one
• IUPAC Traditional name: 4-methylpiperazin-2-one
• Synonyms: 4-Methylpiperazin-2-one; 1-Methylpiperazin-3-one; 4-Methyl-2-piperazinone; 4-Methylpiperazinone; 1-Methyl-3-oxopiperazine; 1-Methyl-3-oxopiperazine; 1-Methyl-3-piperazinone; 1-甲基哌嗪-3-酮; 4-甲基-2-哌嗪酮; 4-甲基哌嗪酮; 1-甲基-3-氧代哌嗪

Database IDs

• CAS Number: 34770-60-0
• MDL Number: MFCD11870124
• PubChem SID: 162036735
• PubChem CID: 13704283

CALCULATED PROPERTIES

• Acid pKa: 14.552153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3080492
• LogD (pH = 7.4): -1.1651059
• Log P: -1.0866387
• Molar Refractivity: 30.8226 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

• Melting Point: 84-90°C; 85-89 °C

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 24-26-37-60; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H317-H335; H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95.0; 95+%; 97%
• Empirical Formula (Hill Notation): C5H10N2O

DETAILS

Sigma Aldrich - 681210

Packaging
1 g in glass bottle