3-(2-aminoethoxy)-6-(pyridin-4-yl)pyridazine

• ChemBase ID: 114489
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: n1nc(ccc1c1ccncc1)OCCN
• Canonical SMILES: NCCOc1ccc(nn1)c1ccncc1
• InChI: InChI=1S/C11H12N4O/c12-5-8-16-11-2-1-10(14-15-11)9-3-6-13-7-4-9/h1-4,6-7H,5,8,12H2
• InChIKey: AGPVJUPAZGJXIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091663
• PubChem SID: 162100613
• PubChem CID: 52903542

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7413042
• LogD (pH = 7.4): -1.6232804
• Log P: 0.23100916
• Molar Refractivity: 61.0982 cm^3
• Polarizability: 24.49499 Å^3
• Polar Surface Area: 73.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.046

Product Information

• Purity: 95%