2-[(5-chloro-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)sulfanyl]acetic acid

• ChemBase ID: 30744
• Molecular Formular: C7H7ClN2O3S
• Molecular Mass: 234.66008
• Monoisotopic Mass: 233.98659077
• SMILES: c1(c(=O)n(ncc1SCC(=O)O)C)Cl
• Canonical SMILES: Cn1ncc(c(c1=O)Cl)SCC(=O)O
• InChI: InChI=1S/C7H7ClN2O3S/c1-10-7(13)6(8)4(2-9-10)14-3-5(11)12/h2H,3H2,1H3,(H,11,12)
• InChIKey: VIIUVGOMWCKKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloro-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanyl]acetic acid
• Synonyms: (5-Chloro-1-methyl-6-oxo-1,6-dihydro-pyridazin-4-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD07643202
• PubChem SID: 160994051
• PubChem CID: 6484103

CALCULATED PROPERTIES

• Acid pKa: 3.622747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7215719
• LogD (pH = 7.4): -3.183128
• Log P: 0.15183762
• Molar Refractivity: 54.6265 cm^3
• Polarizability: 20.252165 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false