1-(butan-2-yl)piperazine hydrochloride

• ChemBase ID: 11600
• Molecular Formular: C8H19ClN2
• Molecular Mass: 178.70286
• Monoisotopic Mass: 178.1236763
• SMILES: C1NCCN(C1)C(CC)C.Cl
• Canonical SMILES: CCC(N1CCNCC1)C.Cl
• InChI: InChI=1S/C8H18N2.ClH/c1-3-8(2)10-6-4-9-5-7-10;/h8-9H,3-7H2,1-2H3;1H
• InChIKey: FQPWYXYILAOKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)piperazine hydrochloride
• IUPAC Traditional name: 1-(sec-butyl)piperazine hydrochloride
• Synonyms: 1-sec-Butyl-piperazine hydrochloride

Database IDs

• MDL Number: MFCD06800388
• PubChem SID: 160974907
• PubChem CID: 16189617

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4587986
• LogD (pH = 7.4): -1.5363743
• Log P: 0.9501465
• Molar Refractivity: 44.4349 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false