3-(2-aminoethoxy)-6-(pyridin-3-yl)pyridazine

• ChemBase ID: 114488
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: n1nc(ccc1c1cnccc1)OCCN
• Canonical SMILES: NCCOc1ccc(nn1)c1cccnc1
• InChI: InChI=1S/C11H12N4O/c12-5-7-16-11-4-3-10(14-15-11)9-2-1-6-13-8-9/h1-4,6,8H,5,7,12H2
• InChIKey: AJTJZVCLOMPRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091662
• PubChem SID: 162099533
• PubChem CID: 52903540

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.749219
• LogD (pH = 7.4): -1.6233844
• Log P: 0.23100916
• Molar Refractivity: 61.0982 cm^3
• Polarizability: 24.496948 Å^3
• Polar Surface Area: 73.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.045

Product Information

• Purity: 95%