1-methyl-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 295658
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: Cn1c(=O)ccc(=O)[nH]1
• Canonical SMILES: O=c1ccc(=O)n([nH]1)C
• InChI: InChI=1S/C5H6N2O2/c1-7-5(9)3-2-4(8)6-7/h2-3H,1H3,(H,6,8)
• InChIKey: UAECOHJYXUJDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-methyl-2H-pyridazine-3,6-dione
• Synonyms: N-Methylmaleic hydrazide; 1-Methyl-3,6-pyridazinedione; N-Methylmaleic hydrazide; 1-甲基-3,6-(1H,2H)哌嗪二酮

Database IDs

• CAS Number: 5436-01-1
• MDL Number: MFCD00234108
• PubChem SID: 180681189
• PubChem CID: 95157

CALCULATED PROPERTIES

• Acid pKa: 10.59633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9902876
• LogD (pH = 7.4): -0.9905293
• Log P: -0.99028456
• Molar Refractivity: 31.5481 cm^3
• Polarizability: 11.478342 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-219°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%