1-(2-chloroethyl)-4-(propan-2-yl)piperazine hydrochloride

• ChemBase ID: 275113
• Molecular Formular: C9H20Cl2N2
• Molecular Mass: 227.1745
• Monoisotopic Mass: 226.10035401
• SMILES: N1(CCN(CC1)CCCl)C(C)C.Cl
• Canonical SMILES: ClCCN1CCN(CC1)C(C)C.Cl
• InChI: InChI=1S/C9H19ClN2.ClH/c1-9(2)12-7-5-11(4-3-10)6-8-12;/h9H,3-8H2,1-2H3;1H
• InChIKey: RIXVMHZKLBLLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-4-(propan-2-yl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2-chloroethyl)-4-isopropylpiperazine hydrochloride
• Synonyms: 1-(2-chloroethyl)-4-(propan-2-yl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD06411638
• PubChem SID: 164331023
• PubChem CID: 54593524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0112884
• LogD (pH = 7.4): 0.7551651
• Log P: 1.4751619
• Molar Refractivity: 54.5489 cm^3
• Polarizability: 21.444782 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 0.668

Product Information

• Purity: 95%