2-(1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase ID: 18824
• Molecular Formular: C7H16N2O
• Molecular Mass: 144.21474
• Monoisotopic Mass: 144.12626314
• SMILES: N1(C(CCO)CNCC1)C
• Canonical SMILES: CN1CCNCC1CCO
• InChI: InChI=1S/C7H16N2O/c1-9-4-3-8-6-7(9)2-5-10/h7-8,10H,2-6H2,1H3
• InChIKey: PPUMKKKFXCWRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1-methylpiperazin-2-yl)ethanol
• Synonyms: 2-(1-methyl-2-piperazinyl)ethanol; 2-(1-Methyl-piperazin-2-yl)-ethanol; 2-(1-methylpiperazin-2-yl)ethanol

Database IDs

• CAS Number: 889939-92-8
• MDL Number: MFCD08060027
• PubChem SID: 160982131
• PubChem CID: 6484682

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.7
• LOG S: 0.84
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2

JChem

• Acid pKa: 15.921791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2534084
• LogD (pH = 7.4): -2.8125446
• Log P: -0.9161341
• Molar Refractivity: 41.5714 cm^3
• Polarizability: 16.56564 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false