4-(6-methoxypyridazin-3-yl)aniline

• ChemBase ID: 114294
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1nc(ccc1c1ccc(N)cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc(cc1)N
• InChI: InChI=1S/C11H11N3O/c1-15-11-7-6-10(13-14-11)8-2-4-9(12)5-3-8/h2-7H,12H2,1H3
• InChIKey: WAMQNXJKSCISIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxypyridazin-3-yl)aniline
• IUPAC Traditional name: 4-(6-methoxypyridazin-3-yl)aniline
• Synonyms: [4-(6-methoxypyridazin-3-yl)phenyl]amine

Database IDs

• MDL Number: MFCD16652714
• PubChem SID: 162099318
• PubChem CID: 33676321

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4140779
• LogD (pH = 7.4): 1.4167058
• Log P: 1.4167395
• Molar Refractivity: 60.0057 cm^3
• Polarizability: 23.16646 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.522

Product Information

• Purity: 95+%