6-(2,3,4-trimethoxyphenyl)pyridazin-3-ol

• ChemBase ID: 114195
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: c1(c(c2nnc(cc2)O)ccc(c1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1ccc(nn1)O
• InChI: InChI=1S/C13H14N2O4/c1-17-10-6-4-8(12(18-2)13(10)19-3)9-5-7-11(16)15-14-9/h4-7H,1-3H3,(H,15,16)
• InChIKey: XIUHZSZNMYXIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3,4-trimethoxyphenyl)pyridazin-3-ol
• IUPAC Traditional name: 6-(2,3,4-trimethoxyphenyl)pyridazin-3-ol
• Synonyms: 6-(2,3,4-trimethoxyphenyl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652684
• PubChem SID: 162099295
• PubChem CID: 33676110

CALCULATED PROPERTIES

• Acid pKa: 8.3303995
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6261199
• LogD (pH = 7.4): 1.5792503
• Log P: 1.6267575
• Molar Refractivity: 70.2126 cm^3
• Polarizability: 27.665318 Å^3
• Polar Surface Area: 73.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.29548

Product Information

• Purity: 95+%