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

• ChemBase ID: 114254
• Molecular Formular: C8H5ClN2S
• Molecular Mass: 196.6567
• Monoisotopic Mass: 195.98619685
• SMILES: n1nc(ccc1c1cscc1)Cl
• Canonical SMILES: Clc1ccc(nn1)c1cscc1
• InChI: InChI=1S/C8H5ClN2S/c9-8-2-1-7(10-11-8)6-3-4-12-5-6/h1-5H
• InChIKey: UZCYTUKONSAFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16683705
• PubChem SID: 162099144
• PubChem CID: 13573481

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4135416
• LogD (pH = 7.4): 2.413543
• Log P: 2.413543
• Molar Refractivity: 51.5005 cm^3
• Polarizability: 20.10048 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.391

Product Information

• Purity: 95%