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

• ChemBase ID: 114487
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: n1nc(ccc1c1ncccc1)OCCN
• Canonical SMILES: NCCOc1ccc(nn1)c1ccccn1
• InChI: InChI=1S/C11H12N4O/c12-6-8-16-11-5-4-10(14-15-11)9-3-1-2-7-13-9/h1-5,7H,6,8,12H2
• InChIKey: CIESABYUZDYGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091661
• PubChem SID: 162099580
• PubChem CID: 52903538

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3450832
• LogD (pH = 7.4): -1.2372974
• Log P: 0.6168595
• Molar Refractivity: 60.7262 cm^3
• Polarizability: 24.501863 Å^3
• Polar Surface Area: 73.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.20253

Product Information

• Purity: 95%