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

• ChemBase ID: 114252
• Molecular Formular: C9H7ClN2S
• Molecular Mass: 210.68328
• Monoisotopic Mass: 210.00184691
• SMILES: c1(sc(cc1)C)c1nnc(cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)c1ccc(s1)C
• InChI: InChI=1S/C9H7ClN2S/c1-6-2-4-8(13-6)7-3-5-9(10)12-11-7/h2-5H,1H3
• InChIKey: LFRIRVPPUDPRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12143140
• PubChem SID: 162099167
• PubChem CID: 33676248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0561097
• LogD (pH = 7.4): 3.05611
• Log P: 3.05611
• Molar Refractivity: 56.3409 cm^3
• Polarizability: 21.866278 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.673

Product Information

• Purity: 95+%