4-methoxy-3-[(6-methylpyridazin-3-yl)oxy]aniline

• ChemBase ID: 244736
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c1(Oc2nnc(cc2)C)cc(N)ccc1OC
• Canonical SMILES: COc1ccc(cc1Oc1ccc(nn1)C)N
• InChI: InChI=1S/C12H13N3O2/c1-8-3-6-12(15-14-8)17-11-7-9(13)4-5-10(11)16-2/h3-7H,13H2,1-2H3
• InChIKey: IOAHBUVNSVJCAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(6-methylpyridazin-3-yl)oxy]aniline
• IUPAC Traditional name: 4-methoxy-3-[(6-methylpyridazin-3-yl)oxy]aniline
• Synonyms: 4-methoxy-3-[(6-methylpyridazin-3-yl)oxy]aniline

Database IDs

• MDL Number: MFCD13342679
• PubChem SID: 164300646
• PubChem CID: 61311569

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99060774
• LogD (pH = 7.4): 1.015001
• Log P: 1.0153211
• Molar Refractivity: 66.0738 cm^3
• Polarizability: 24.305454 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.527

Product Information

• Purity: 95%