6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-ol

• ChemBase ID: 114189
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: n1nc(ccc1c1cc2c(OCCO2)cc1)O
• Canonical SMILES: Oc1ccc(nn1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H10N2O3/c15-12-4-2-9(13-14-12)8-1-3-10-11(7-8)17-6-5-16-10/h1-4,7H,5-6H2,(H,14,15)
• InChIKey: AFBVWGIDZFYWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-ol
• IUPAC Traditional name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-ol
• Synonyms: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652678
• PubChem SID: 162100522
• PubChem CID: 12196559

CALCULATED PROPERTIES

• Acid pKa: 8.490683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6124363
• LogD (pH = 7.4): 1.5794834
• Log P: 1.6129038
• Molar Refractivity: 61.7804 cm^3
• Polarizability: 24.407255 Å^3
• Polar Surface Area: 64.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.525

Product Information

• Purity: 95+%