3-methyl-5-phenylpyridazine

• ChemBase ID: 78112
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: n1nc(cc(c1)c1ccccc1)C
• Canonical SMILES: Cc1nncc(c1)c1ccccc1
• InChI: InChI=1S/C11H10N2/c1-9-7-11(8-12-13-9)10-5-3-2-4-6-10/h2-8H,1H3
• InChIKey: RHDKJUGNFHWPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-phenylpyridazine
• IUPAC Traditional name: 3-methyl-5-phenylpyridazine
• Synonyms: 3-Methyl-5-phenylpyridazine

Database IDs

• CAS Number: 184021-10-1
• MDL Number: MFCD00466467
• PubChem SID: 162042934
• PubChem CID: 2736934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5496497
• LogD (pH = 7.4): 1.5543388
• Log P: 1.554399
• Molar Refractivity: 53.4921 cm^3
• Polarizability: 21.346783 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%