2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 117822
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: N1(c2nnc(cc2)C)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C11H18N4O/c1-10-2-3-11(13-12-10)15-6-4-14(5-7-15)8-9-16/h2-3,16H,4-9H2,1H3
• InChIKey: KNTRSFXPRFYWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14621236
• PubChem SID: 162089712
• PubChem CID: 49657908

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9825501
• LogD (pH = 7.4): -0.46103415
• Log P: -0.23330744
• Molar Refractivity: 65.4404 cm^3
• Polarizability: 23.919916 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.322

Product Information

• Purity: 95+%