1-(2-chloroethyl)-4-methylpiperazine hydrochloride

• ChemBase ID: 35516
• Molecular Formular: C7H16Cl2N2
• Molecular Mass: 199.12134
• Monoisotopic Mass: 198.06905388
• SMILES: N1(CCN(CC1)CCCl)C.Cl
• Canonical SMILES: ClCCN1CCN(CC1)C.Cl
• InChI: InChI=1S/C7H15ClN2.ClH/c1-9-4-6-10(3-2-8)7-5-9;/h2-7H2,1H3;1H
• InChIKey: NVYZDOQALWYSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-4-methylpiperazine hydrochloride
• IUPAC Traditional name: 1-(2-chloroethyl)-4-methylpiperazine hydrochloride
• Synonyms: 1-(2-Chloroethyl)-4-methylpiperazine hydrochloride

Database IDs

• CAS Number: 5753-26-4
• MDL Number: MFCD12031872
• PubChem SID: 160998823
• PubChem CID: 22127112

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4578578
• LogD (pH = 7.4): 0.24100459
• Log P: 0.7017789
• Molar Refractivity: 45.3815 cm^3
• Polarizability: 17.763885 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false