3-(pyridazin-3-yloxy)aniline dihydrochloride

• ChemBase ID: 282857
• Molecular Formular: C10H11Cl2N3O
• Molecular Mass: 260.11984
• Monoisotopic Mass: 259.02791735
• SMILES: n1ncccc1Oc1cc(N)ccc1.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)Oc1cccnn1.Cl.Cl
• InChI: InChI=1S/C10H9N3O.2ClH/c11-8-3-1-4-9(7-8)14-10-5-2-6-12-13-10;;/h1-7H,11H2;2*1H
• InChIKey: GECRUGUBPZKDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridazin-3-yloxy)aniline dihydrochloride
• IUPAC Traditional name: 3-(pyridazin-3-yloxy)aniline dihydrochloride
• Synonyms: 3-(pyridazin-3-yloxy)aniline dihydrochloride

Database IDs

• MDL Number: MFCD20441709
• PubChem SID: 180668388
• PubChem CID: 54595561

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.037859
• LogD (pH = 7.4): 1.0415746
• Log P: 1.0416222
• Molar Refractivity: 55.0191 cm^3
• Polarizability: 20.014675 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.289

Product Information

• Purity: 95%