6-chloro-N-(4-methoxyphenyl)pyridazin-3-amine

• ChemBase ID: 113546
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: n1nc(Cl)ccc1Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Nc1ccc(nn1)Cl
• InChI: InChI=1S/C11H10ClN3O/c1-16-9-4-2-8(3-5-9)13-11-7-6-10(12)14-15-11/h2-7H,1H3,(H,13,15)
• InChIKey: KAZQXCYNQKFGGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(4-methoxyphenyl)pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-(4-methoxyphenyl)pyridazin-3-amine
• Synonyms: 6-chloro-N-(4-methoxyphenyl)pyridazin-3-amine

Database IDs

• MDL Number: MFCD00448179
• PubChem SID: 162100176
• PubChem CID: 6401738

CALCULATED PROPERTIES

• Acid pKa: 15.714157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.476721
• LogD (pH = 7.4): 2.476737
• Log P: 2.4767373
• Molar Refractivity: 64.8934 cm^3
• Polarizability: 23.747019 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.652

Product Information

• Purity: 95+%