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

• ChemBase ID: 114253
• Molecular Formular: C8H4Cl2N2S
• Molecular Mass: 231.10176
• Monoisotopic Mass: 229.9472245
• SMILES: c1(sc(cc1)Cl)c1nnc(cc1)Cl
• Canonical SMILES: Clc1ccc(nn1)c1ccc(s1)Cl
• InChI: InChI=1S/C8H4Cl2N2S/c9-7-3-1-5(11-12-7)6-2-4-8(10)13-6/h1-4H
• InChIKey: NAIUHUVXVIPJHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12143138
• PubChem SID: 162099528
• PubChem CID: 12698887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1802895
• LogD (pH = 7.4): 3.1802897
• Log P: 3.1802897
• Molar Refractivity: 55.2493 cm^3
• Polarizability: 22.067024 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.3

Product Information

• Purity: 95+%