6-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 57184
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: CC1=NNC(=O)CC1
• Canonical SMILES: CC1=NNC(=O)CC1
• InChI: InChI=1S/C5H8N2O/c1-4-2-3-5(8)7-6-4/h2-3H2,1H3,(H,7,8)
• InChIKey: VOTFXESXPPEARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-methyl-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-Methyl-2,3,4,5-tetrahydropyridazin-3-one; 6-Methyl-4,5-dihydropyridazin-3(2H)-one; 6-Methyl-4,5-dihydro-3(2H)-pyridazinone monohydrate; 4,5-Dihydro-6-methylpyridazin-3(2H)-one monohydrate; 4,5-二氢基-6-甲基哒嗪酮 单水合物

Database IDs

• CAS Number: 5157-08-4
• MDL Number: MFCD00006455
• Beilstein Number: 107612
• PubChem SID: 162061947
• PubChem CID: 78834

CALCULATED PROPERTIES

• Acid pKa: 11.893601
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4224324
• LogD (pH = 7.4): -0.4223136
• Log P: -0.4222996
• Molar Refractivity: 29.3674 cm^3
• Polarizability: 11.176714 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C; 102-104°C; 78-80°C
• Hydrophobicity(logP): -0.305

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: UR6375000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 99%