1-(propan-2-yl)piperazine hydrochloride

• ChemBase ID: 11599
• Molecular Formular: C7H17ClN2
• Molecular Mass: 164.67628
• Monoisotopic Mass: 164.10802623
• SMILES: N1(C(C)C)CCNCC1.Cl
• Canonical SMILES: CC(N1CCNCC1)C.Cl
• InChI: InChI=1S/C7H16N2.ClH/c1-7(2)9-5-3-8-4-6-9;/h7-8H,3-6H2,1-2H3;1H
• InChIKey: IIXYZCAKGHHSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)piperazine hydrochloride
• IUPAC Traditional name: piperazine, 1-isopropyl- hydrochloride
• Synonyms: 1-Isopropyl-piperazine hydrochloride

Database IDs

• MDL Number: MFCD06800891
• PubChem SID: 160974906
• PubChem CID: 16188447

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1597106
• LogD (pH = 7.4): -1.9110181
• Log P: 0.42762408
• Molar Refractivity: 39.9109 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false