6-methyl-4-(1-methyl-1H-1,3-benzodiazol-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 263636
• Molecular Formular: C13H12N4O
• Molecular Mass: 240.26058
• Monoisotopic Mass: 240.10111102
• SMILES: c1(c2c(=O)[nH]nc(c2)C)nc2c(n1C)cccc2
• Canonical SMILES: Cc1n[nH]c(=O)c(c1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C13H12N4O/c1-8-7-9(13(18)16-15-8)12-14-10-5-3-4-6-11(10)17(12)2/h3-7H,1-2H3,(H,16,18)
• InChIKey: AXCXJPGZMSSEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-(1-methyl-1H-1,3-benzodiazol-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-methyl-4-(1-methyl-1,3-benzodiazol-2-yl)-2H-pyridazin-3-one
• Synonyms: 6-methyl-4-(1-methyl-1H-1,3-benzodiazol-2-yl)-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD13196139
• PubChem SID: 164319546
• PubChem CID: 45792388

CALCULATED PROPERTIES

• Acid pKa: 10.501299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.258419
• LogD (pH = 7.4): 1.2583616
• Log P: 1.2586693
• Molar Refractivity: 68.1739 cm^3
• Polarizability: 26.651686 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 334 - 336°C
• Hydrophobicity(logP): 1.027

Product Information

• Purity: 95%