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

• ChemBase ID: 116072
• Molecular Formular: C7H16N2O
• Molecular Mass: 144.21474
• Monoisotopic Mass: 144.12626314
• SMILES: N1(CC(O)C)CCNCC1
• Canonical SMILES: CC(CN1CCNCC1)O
• InChI: InChI=1S/C7H16N2O/c1-7(10)6-9-4-2-8-3-5-9/h7-8,10H,2-6H2,1H3
• InChIKey: XAKIZRLIXGLPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(piperazin-1-yl)propan-2-ol
• Synonyms: 1-piperazin-1-ylpropan-2-ol dihydrochloride; 1-(1-piperazinyl)-2-propanol; 1-(piperazin-1-yl)propan-2-ol

Database IDs

• CAS Number: 1074-54-0
• MDL Number: MFCD00130195
• PubChem SID: 162107007
• PubChem CID: 258198

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

• Partition Coefficient: -0.808
• Hydrophobicity(logP): -0.504

Product Information

• Purity: 95%
• Salt Data: 2 HCl