1-(piperazin-1-yl)propan-2-ol hydrochloride

• ChemBase ID: 269971
• Molecular Formular: C7H17ClN2O
• Molecular Mass: 180.67568
• Monoisotopic Mass: 180.10294085
• SMILES: N1(CC(O)C)CCNCC1.Cl
• Canonical SMILES: CC(CN1CCNCC1)O.Cl
• InChI: InChI=1S/C7H16N2O.ClH/c1-7(10)6-9-4-2-8-3-5-9;/h7-8,10H,2-6H2,1H3;1H
• InChIKey: SDXLHAMMSRBMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazin-1-yl)propan-2-ol hydrochloride
• IUPAC Traditional name: 1-(piperazin-1-yl)propan-2-ol hydrochloride
• Synonyms: 1-(piperazin-1-yl)propan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD17167186
• PubChem SID: 164325881
• PubChem CID: 20224521

CALCULATED PROPERTIES

• Acid pKa: 15.287511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9797022
• LogD (pH = 7.4): -2.6235518
• Log P: -0.6192859
• Molar Refractivity: 41.4546 cm^3
• Polarizability: 16.56564 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.504

Product Information

• Purity: 95%