6-(phenylsulfanyl)pyridazin-3-amine

• ChemBase ID: 77535
• Molecular Formular: C10H9N3S
• Molecular Mass: 203.26356
• Monoisotopic Mass: 203.0517183
• SMILES: n1nc(ccc1Sc1ccccc1)N
• Canonical SMILES: Nc1ccc(nn1)Sc1ccccc1
• InChI: InChI=1S/C10H9N3S/c11-9-6-7-10(13-12-9)14-8-4-2-1-3-5-8/h1-7H,(H2,11,12)
• InChIKey: ZVESEBXJNCNXPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(phenylsulfanyl)pyridazin-3-amine
• IUPAC Traditional name: 6-(phenylsulfanyl)pyridazin-3-amine
• Synonyms: 3-Amino-6-(phenylthio)pyridazine

Database IDs

• CAS Number: 90844-35-2
• MDL Number: MFCD06801350
• PubChem SID: 162042407
• PubChem CID: 11435633

CALCULATED PROPERTIES

• Acid pKa: 19.982655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.322983
• LogD (pH = 7.4): 2.3245223
• Log P: 2.324542
• Molar Refractivity: 61.7759 cm^3
• Polarizability: 22.324991 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant