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

• ChemBase ID: 114251
• Molecular Formular: C8H5ClN2S
• Molecular Mass: 196.6567
• Monoisotopic Mass: 195.98619685
• SMILES: n1nc(ccc1c1sccc1)Cl
• Canonical SMILES: Clc1ccc(nn1)c1cccs1
• InChI: InChI=1S/C8H5ClN2S/c9-8-4-3-6(10-11-8)7-2-1-5-12-7/h1-5H
• InChIKey: PWPOARFRZDKKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(thiophen-2-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(thiophen-2-yl)pyridazine
• Synonyms: 3-chloro-6-(2-thienyl)pyridazine

Database IDs

• MDL Number: MFCD00114988
• PubChem SID: 162099143
• PubChem CID: 6404701

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4102488
• LogD (pH = 7.4): 2.410249
• Log P: 2.410249
• Molar Refractivity: 51.2846 cm^3
• Polarizability: 20.108213 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Partition Coefficient: 3.01

Product Information

• Purity: 95+%