6-benzoylpyridazin-3-amine

• ChemBase ID: 806474
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: C(=O)(c1ccccc1)c1nnc(cc1)N
• Canonical SMILES: Nc1ccc(nn1)C(=O)c1ccccc1
• InChI: InChI=1S/C11H9N3O/c12-10-7-6-9(13-14-10)11(15)8-4-2-1-3-5-8/h1-7H,(H2,12,14)
• InChIKey: KZKHCQBIMPVXAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzoylpyridazin-3-amine
• IUPAC Traditional name: 6-benzoylpyridazin-3-amine
• Synonyms: (6-AMINOPYRIDAZIN-3-YL)(PHENYL)METHANONE

Database IDs

• CAS Number: 146233-35-4

CALCULATED PROPERTIES

• Acid pKa: 18.920303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3863215
• LogD (pH = 7.4): 1.3865356
• Log P: 1.3865384
• Molar Refractivity: 58.9818 cm^3
• Polarizability: 21.336191 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%