3-chloro-6-(furan-2-yl)pyridazine

• ChemBase ID: 114255
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: n1nc(ccc1c1occc1)Cl
• Canonical SMILES: Clc1ccc(nn1)c1ccco1
• InChI: InChI=1S/C8H5ClN2O/c9-8-4-3-6(10-11-8)7-2-1-5-12-7/h1-5H
• InChIKey: DASSMYGJZRFJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(furan-2-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(furan-2-yl)pyridazine
• Synonyms: 3-chloro-6-(2-furyl)pyridazine

Database IDs

• MDL Number: MFCD11984635
• PubChem SID: 162100633
• PubChem CID: 23467580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6933476
• LogD (pH = 7.4): 1.6933476
• Log P: 1.6933476
• Molar Refractivity: 46.7856 cm^3
• Polarizability: 18.32267 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.195

Product Information

• Purity: 95+%