2-(pyridazin-3-ylsulfanyl)acetic acid

• ChemBase ID: 114092
• Molecular Formular: C6H6N2O2S
• Molecular Mass: 170.18904
• Monoisotopic Mass: 170.01499844
• SMILES: n1ncccc1SCC(=O)O
• Canonical SMILES: OC(=O)CSc1cccnn1
• InChI: InChI=1S/C6H6N2O2S/c9-6(10)4-11-5-2-1-3-7-8-5/h1-3H,4H2,(H,9,10)
• InChIKey: CSROZUPCZJTLSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridazin-3-ylsulfanyl)acetic acid
• IUPAC Traditional name: (pyridazin-3-ylsulfanyl)acetic acid
• Synonyms: (pyridazin-3-ylthio)acetic acid

Database IDs

• MDL Number: MFCD16652639
• PubChem SID: 162099281
• PubChem CID: 33675932

CALCULATED PROPERTIES

• Acid pKa: 3.0687068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2591872
• LogD (pH = 7.4): -3.3042724
• Log P: 0.017351404
• Molar Refractivity: 43.069 cm^3
• Polarizability: 15.879 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.414

Product Information

• Purity: 95+%