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

• ChemBase ID: 23937
• Molecular Formular: C7H14Cl2N2O
• Molecular Mass: 213.10486
• Monoisotopic Mass: 212.04831844
• SMILES: N1(C(=O)CCl)CCN(CC1)C.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C.Cl
• InChI: InChI=1S/C7H13ClN2O.ClH/c1-9-2-4-10(5-3-9)7(11)6-8;/h2-6H2,1H3;1H
• InChIKey: XFUOEOASGSUIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40340-73-6
• MDL Number: MFCD04113883
• PubChem SID: 160987244
• PubChem CID: 12563661

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: 206 - 208°C
• Hydrophobicity(logP): 0.361

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl