6-tert-butyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 269267
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: n1[nH]c(=O)ccc1C(C)(C)C
• Canonical SMILES: CC(c1ccc(=O)[nH]n1)(C)C
• InChI: InChI=1S/C8H12N2O/c1-8(2,3)6-4-5-7(11)10-9-6/h4-5H,1-3H3,(H,10,11)
• InChIKey: TUDXTYPISQDTPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-tert-butyl-2H-pyridazin-3-one
• Synonyms: 6-tert-butyl-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD01312126
• PubChem SID: 164325177
• PubChem CID: 2802164

CALCULATED PROPERTIES

• Acid pKa: 10.715781
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5026362
• LogD (pH = 7.4): 1.5024529
• Log P: 1.5026388
• Molar Refractivity: 44.1398 cm^3
• Polarizability: 16.43265 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.597

Product Information

• Purity: 95%