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

• ChemBase ID: 284189
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1(C(CO)CC)CCNCC1
• Canonical SMILES: CCC(N1CCNCC1)CO
• InChI: InChI=1S/C8H18N2O/c1-2-8(7-11)10-5-3-9-4-6-10/h8-9,11H,2-7H2,1H3
• InChIKey: CYHACWKYKRBBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12826672
• PubChem SID: 180669720
• PubChem CID: 45088537

CALCULATED PROPERTIES

• Acid pKa: 15.113071
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5632813
• LogD (pH = 7.4): -2.2293584
• Log P: -0.096763484
• Molar Refractivity: 45.9786 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 0.025

Product Information

• Purity: 95%