2-{4-[6-(hydroxymethyl)pyridazin-3-yl]piperazin-1-yl}ethan-1-ol

• ChemBase ID: 241880
• Molecular Formular: C11H18N4O2
• Molecular Mass: 238.28622
• Monoisotopic Mass: 238.14297584
• SMILES: N1(c2nnc(cc2)CO)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(nn1)CO
• InChI: InChI=1S/C11H18N4O2/c16-8-7-14-3-5-15(6-4-14)11-2-1-10(9-17)12-13-11/h1-2,16-17H,3-9H2
• InChIKey: ZJFLBMROBHRZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[6-(hydroxymethyl)pyridazin-3-yl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[6-(hydroxymethyl)pyridazin-3-yl]piperazin-1-yl}ethanol
• Synonyms: 2-{4-[6-(hydroxymethyl)pyridazin-3-yl]piperazin-1-yl}ethan-1-ol

Database IDs

• MDL Number: MFCD13321808
• PubChem SID: 164297790
• PubChem CID: 61252981

CALCULATED PROPERTIES

• Acid pKa: 14.114088
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7345078
• LogD (pH = 7.4): -1.2556508
• Log P: -1.0505555
• Molar Refractivity: 67.1426 cm^3
• Polarizability: 24.636484 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -1.354

Product Information

• Purity: 95%