4-methylpiperazine-1-carbonyl chloride hydrochloride

• ChemBase ID: 75317
• Molecular Formular: C6H12Cl2N2O
• Molecular Mass: 199.07828
• Monoisotopic Mass: 198.03266837
• SMILES: N1(C)CCN(CC1)C(=O)Cl.Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)Cl.Cl
• InChI: InChI=1S/C6H11ClN2O.ClH/c1-8-2-4-9(5-3-8)6(7)10;/h2-5H2,1H3;1H
• InChIKey: WICNYNXYKZNNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperazine-1-carbonyl chloride hydrochloride
• IUPAC Traditional name: 4-methylpiperazine-1-carbonyl chloride hydrochloride
• Synonyms: N-Methylpiperazine-4-carbamoyl chloride hydrochloride; 4-methylpiperazine-1-carbonyl chloride hydrochloride

Database IDs

• CAS Number: 55112-42-0
• MDL Number: MFCD01074875
• PubChem SID: 162040235
• PubChem CID: 3016934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.50939995
• LogD (pH = 7.4): 0.24420446
• Log P: 0.2709101
• Molar Refractivity: 41.0224 cm^3
• Polarizability: 15.705497 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-228°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%
• Salt Data: HCl