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

• ChemBase ID: 268740
• Molecular Formular: C5H7BrN2O
• Molecular Mass: 191.02588
• Monoisotopic Mass: 189.97417485
• SMILES: n1[nH]c(=O)ccc1C.Br
• Canonical SMILES: Cc1ccc(=O)[nH]n1.Br
• InChI: InChI=1S/C5H6N2O.BrH/c1-4-2-3-5(8)7-6-4;/h2-3H,1H3,(H,7,8);1H
• InChIKey: REHDHXORJFGFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3-dihydropyridazin-3-one hydrobromide
• IUPAC Traditional name: 6-methyl-2H-pyridazin-3-one hydrobromide
• Synonyms: 6-methyl-2,3-dihydropyridazin-3-one hydrobromide

Database IDs

• MDL Number: MFCD16620340
• PubChem SID: 164324650
• PubChem CID: 3024166

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: 184 - 186°C
• Hydrophobicity(logP): -0.73

Product Information

• Purity: 95%