3-chloro-6-(5-methylfuran-2-yl)pyridazine

• ChemBase ID: 114256
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1(oc(cc1)C)c1nnc(cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)c1ccc(o1)C
• InChI: InChI=1S/C9H7ClN2O/c1-6-2-4-8(13-6)7-3-5-9(10)12-11-7/h2-5H,1H3
• InChIKey: VTLLRLIRPLSNNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(5-methylfuran-2-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(5-methylfuran-2-yl)pyridazine
• Synonyms: 3-chloro-6-(5-methyl-2-furyl)pyridazine

Database IDs

• MDL Number: MFCD12143151
• PubChem SID: 162099659
• PubChem CID: 33676258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8929089
• LogD (pH = 7.4): 1.8929089
• Log P: 1.8929089
• Molar Refractivity: 51.9353 cm^3
• Polarizability: 20.083813 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.858

Product Information

• Purity: 95+%