6-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 101019
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: n1[nH]c(=O)ccc1C
• Canonical SMILES: Cc1ccc(=O)[nH]n1
• InChI: InChI=1S/C5H6N2O/c1-4-2-3-5(8)7-6-4/h2-3H,1H3,(H,7,8)
• InChIKey: QZWIXLPWMGHDDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-methyl-2H-pyridazin-3-one
• Synonyms: 6-methyl-2,3-dihydropyridazin-3-one hydrate; 6-methyl-2,3-dihydropyridazin-3-one; 6-Methyl-3(2H)-pyridazinone; 6-Methyl-3(2H)-pyridazinone; 6-甲基-3[2H]-哒嗪酮

Database IDs

• CAS Number: 13327-27-0; 7143-82-0
• EC Number: 236-367-0
• MDL Number: MFCD00150586; MFCD00039720
• Beilstein Number: 109928
• PubChem SID: 162089138
• PubChem CID: 83346

CALCULATED PROPERTIES

• Acid pKa: 10.736986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2969003
• LogD (pH = 7.4): -0.29707468
• Log P: -0.29689762
• Molar Refractivity: 30.4374 cm^3
• Polarizability: 10.928121 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145°C
• Hydrophobicity(logP): -0.14

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 90%; 95%; 98%