6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 268966
• Molecular Formular: C12H18N4O3
• Molecular Mass: 266.29632
• Monoisotopic Mass: 266.13789046
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C12H18N4O3/c1-14-11(18)3-2-10(13-14)12(19)16-6-4-15(5-7-16)8-9-17/h2-3,17H,4-9H2,1H3
• InChIKey: NMIJOHIWZACUMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylpyridazin-3-one
• Synonyms: 6-{[4-(2-hydroxyethyl)piperazin-1-yl]carbonyl}-2-methyl-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD12739808
• PubChem SID: 164324876
• PubChem CID: 43390944

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5953538
• LogD (pH = 7.4): -1.4054364
• Log P: -1.3162004
• Molar Refractivity: 71.087 cm^3
• Polarizability: 26.495424 Å^3
• Polar Surface Area: 76.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.98

Product Information

• Purity: 95%