3-chloro-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazine

• ChemBase ID: 114230
• Molecular Formular: C12H9ClN2O2
• Molecular Mass: 248.66506
• Monoisotopic Mass: 248.03525522
• SMILES: n1nc(ccc1c1cc2c(OCCO2)cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H9ClN2O2/c13-12-4-2-9(14-15-12)8-1-3-10-11(7-8)17-6-5-16-10/h1-4,7H,5-6H2
• InChIKey: IKNRSHFKJFDOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07394687
• PubChem SID: 162100546
• PubChem CID: 6491499

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1462307
• LogD (pH = 7.4): 2.1462336
• Log P: 2.1462336
• Molar Refractivity: 65.3521 cm^3
• Polarizability: 25.746914 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.425

Product Information

• Purity: 95+%