3,3-dimethyl-1-(piperazin-1-yl)butan-2-ol

• ChemBase ID: 271375
• Molecular Formular: C10H22N2O
• Molecular Mass: 186.29448
• Monoisotopic Mass: 186.17321333
• SMILES: N1(CC(C(C)(C)C)O)CCNCC1
• Canonical SMILES: OC(C(C)(C)C)CN1CCNCC1
• InChI: InChI=1S/C10H22N2O/c1-10(2,3)9(13)8-12-6-4-11-5-7-12/h9,11,13H,4-8H2,1-3H3
• InChIKey: YYZISBUWORXDCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(piperazin-1-yl)butan-2-ol
• IUPAC Traditional name: 3,3-dimethyl-1-(piperazin-1-yl)butan-2-ol
• Synonyms: 3,3-dimethyl-1-(piperazin-1-yl)butan-2-ol

Database IDs

• MDL Number: MFCD05228423
• PubChem SID: 164327285
• PubChem CID: 4266981

CALCULATED PROPERTIES

• Acid pKa: 14.359253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8231254
• LogD (pH = 7.4): -1.4906576
• Log P: 0.6462102
• Molar Refractivity: 54.8483 cm^3
• Polarizability: 22.094809 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.823

Product Information

• Purity: 95%