2,5,6-trimethyl-4-(1H-1,2,3,4-tetrazol-5-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 254226
• Molecular Formular: C8H10N6O
• Molecular Mass: 206.2046
• Monoisotopic Mass: 206.09160897
• SMILES: c1(c(=O)n(nc(c1C)C)C)c1nnn[nH]1
• Canonical SMILES: Cc1nn(C)c(=O)c(c1C)c1nnn[nH]1
• InChI: InChI=1S/C8H10N6O/c1-4-5(2)11-14(3)8(15)6(4)7-9-12-13-10-7/h1-3H3,(H,9,10,12,13)
• InChIKey: YPYRZEGTIFZGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trimethyl-4-(1H-1,2,3,4-tetrazol-5-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2,5,6-trimethyl-4-(1H-1,2,3,4-tetrazol-5-yl)pyridazin-3-one
• Synonyms: 2,5,6-trimethyl-4-(1H-tetrazol-5-yl)pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD09802117
• PubChem SID: 164310136
• PubChem CID: 25610474

CALCULATED PROPERTIES

• Acid pKa: 2.705195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9610919
• LogD (pH = 7.4): -1.9876424
• Log P: -0.37624857
• Molar Refractivity: 55.8811 cm^3
• Polarizability: 19.421034 Å^3
• Polar Surface Area: 87.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.58

Product Information

• Purity: 95%