3-(6-methoxypyridazin-3-yl)aniline

• ChemBase ID: 114293
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1nc(ccc1c1cc(N)ccc1)OC
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)N
• InChI: InChI=1S/C11H11N3O/c1-15-11-6-5-10(13-14-11)8-3-2-4-9(12)7-8/h2-7H,12H2,1H3
• InChIKey: CKPJXUJPIKUSDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxypyridazin-3-yl)aniline
• IUPAC Traditional name: 3-(6-methoxypyridazin-3-yl)aniline
• Synonyms: [3-(6-methoxypyridazin-3-yl)phenyl]amine

Database IDs

• MDL Number: MFCD16652713
• PubChem SID: 162099437
• PubChem CID: 33676318

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4114949
• LogD (pH = 7.4): 1.4166731
• Log P: 1.4167395
• Molar Refractivity: 60.0057 cm^3
• Polarizability: 23.170715 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.559

Product Information

• Purity: 95+%