3-(2-aminoethoxy)-6-(4-chlorophenyl)pyridazine

• ChemBase ID: 114483
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: n1nc(ccc1c1ccc(cc1)Cl)OCCN
• Canonical SMILES: NCCOc1ccc(nn1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H12ClN3O/c13-10-3-1-9(2-4-10)11-5-6-12(16-15-11)17-8-7-14/h1-6H,7-8,14H2
• InChIKey: KAXWAWXKAMINMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethoxy)-6-(4-chlorophenyl)pyridazine
• IUPAC Traditional name: 3-(2-aminoethoxy)-6-(4-chlorophenyl)pyridazine
• Synonyms: (2-{[6-(4-chlorophenyl)pyridazin-3-yl]oxy}ethyl)amine

Database IDs

• MDL Number: MFCD21091657
• PubChem SID: 162099591
• PubChem CID: 52903530

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90858144
• LogD (pH = 7.4): 0.19857742
• Log P: 2.0527263
• Molar Refractivity: 68.0599 cm^3
• Polarizability: 27.246847 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.87

Product Information

• Purity: 95%