2-chloro-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 16520
• Molecular Formular: C7H13ClN2O
• Molecular Mass: 176.64392
• Monoisotopic Mass: 176.07164073
• SMILES: N1(CCN(CC1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C7H13ClN2O/c1-9-2-4-10(5-3-9)7(11)6-8/h2-6H2,1H3
• InChIKey: OTHMDVZIZBUTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-methylpiperazin-1-yl)ethanone
• Synonyms: 2-Chloro-1-(4-methyl-piperazin-1-yl)-ethanone; 1-(chloroacetyl)-4-methylpiperazine

Database IDs

• CAS Number: 40340-73-6
• MDL Number: MFCD00297029
• PubChem SID: 160979827
• PubChem CID: 818173

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0814005
• LogD (pH = 7.4): -0.2333935
• Log P: -0.19847281
• Molar Refractivity: 45.0626 cm^3
• Polarizability: 17.496273 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195.5-196°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false