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

• ChemBase ID: 268379
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1(CC(O)(C)C)CCNCC1
• Canonical SMILES: CC(CN1CCNCC1)(O)C
• InChI: InChI=1S/C8H18N2O/c1-8(2,11)7-10-5-3-9-4-6-10/h9,11H,3-7H2,1-2H3
• InChIKey: MUIRIPUTKCTCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10575004
• PubChem SID: 164324289
• PubChem CID: 258202

CALCULATED PROPERTIES

• Acid pKa: 15.022547
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7923994
• LogD (pH = 7.4): -2.4540825
• Log P: -0.3387092
• Molar Refractivity: 46.0928 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): -0.105

Product Information

• Purity: 95%