ethyl 6-sulfanylpyridazine-3-carboxylate

• ChemBase ID: 114429
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: c1(nnc(S)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(nn1)S
• InChI: InChI=1S/C7H8N2O2S/c1-2-11-7(10)5-3-4-6(12)9-8-5/h3-4H,2H2,1H3,(H,9,12)
• InChIKey: BXCGDXQXUULUOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-sulfanylpyridazine-3-carboxylate
• IUPAC Traditional name: ethyl 6-sulfanylpyridazine-3-carboxylate
• Synonyms: ethyl 6-mercaptopyridazine-3-carboxylate

Database IDs

• MDL Number: MFCD16652771
• PubChem SID: 162099443
• PubChem CID: 45496266

CALCULATED PROPERTIES

• Acid pKa: 7.04937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99797446
• LogD (pH = 7.4): 0.5338321
• Log P: 1.0096034
• Molar Refractivity: 48.4896 cm^3
• Polarizability: 17.924566 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.049

Product Information

• Purity: 95+%