6-(methylsulfanyl)pyridazin-3-amine

• ChemBase ID: 77534
• Molecular Formular: C5H7N3S
• Molecular Mass: 141.19418
• Monoisotopic Mass: 141.03606824
• SMILES: n1nc(ccc1SC)N
• Canonical SMILES: CSc1ccc(nn1)N
• InChI: InChI=1S/C5H7N3S/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3,(H2,6,7)
• InChIKey: ZDISBPCSJYBKFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)pyridazin-3-amine
• IUPAC Traditional name: 6-(methylsulfanyl)pyridazin-3-amine
• Synonyms: 3-Amino-6-(methylthio)pyridazine

Database IDs

• CAS Number: 39539-67-8
• MDL Number: MFCD06801349
• PubChem SID: 162042406
• PubChem CID: 13927102

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76104563
• LogD (pH = 7.4): 0.7639722
• Log P: 0.76400965
• Molar Refractivity: 41.8507 cm^3
• Polarizability: 14.59173 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant