2,2-dimethylpiperazine-1,4-diol

• ChemBase ID: 74018
• Molecular Formular: C6H14N2O2
• Molecular Mass: 146.18756
• Monoisotopic Mass: 146.1055277
• SMILES: N1(CCN(CC1(C)C)O)O
• Canonical SMILES: ON1CCN(C(C1)(C)C)O
• InChI: InChI=1S/C6H14N2O2/c1-6(2)5-7(9)3-4-8(6)10/h9-10H,3-5H2,1-2H3
• InChIKey: LZYNOFPEHTXCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpiperazine-1,4-diol
• IUPAC Traditional name: 2,2-dimethylpiperazine-1,4-diol
• Synonyms: 1,4-Dihydroxy-2,2-dimethylpiperazine; 2,2-Dimethylpiperazine-1,4-diol

Database IDs

• CAS Number: 118176-37-7
• MDL Number: MFCD01217367
• PubChem SID: 162038937
• PubChem CID: 662275

CALCULATED PROPERTIES

• Acid pKa: 14.941997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7955925
• LogD (pH = 7.4): -0.7953537
• Log P: -0.7953507
• Molar Refractivity: 38.035 cm^3
• Polarizability: 15.365045 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176°C

Safety Information

• Storage Warning: Irritant