5,6-dimethyl-3-sulfanylpyridazine-4-carboxamide

• ChemBase ID: 256441
• Molecular Formular: C7H9N3OS
• Molecular Mass: 183.23086
• Monoisotopic Mass: 183.04663292
• SMILES: c1(c(nnc(c1C)C)S)C(=O)N
• Canonical SMILES: NC(=O)c1c(S)nnc(c1C)C
• InChI: InChI=1S/C7H9N3OS/c1-3-4(2)9-10-7(12)5(3)6(8)11/h1-2H3,(H2,8,11)(H,10,12)
• InChIKey: RMNUYSDEMPWTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-sulfanylpyridazine-4-carboxamide
• IUPAC Traditional name: 5,6-dimethyl-3-sulfanylpyridazine-4-carboxamide
• Synonyms: 3-mercapto-5,6-dimethylpyridazine-4-carboxamide

Database IDs

• MDL Number: MFCD10686892
• PubChem SID: 164312351
• PubChem CID: 28819602

CALCULATED PROPERTIES

• Acid pKa: 7.2341156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.048773248
• LogD (pH = 7.4): -0.40972725
• Log P: -0.0411
• Molar Refractivity: 50.7988 cm^3
• Polarizability: 18.01558 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.492

Product Information

• Purity: 95%