6-(2-aminoethoxy)-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 114395
• Molecular Formular: C13H12FN5O
• Molecular Mass: 273.2656832
• Monoisotopic Mass: 273.10258825
• SMILES: n12c(nnc1ccc(n2)OCCN)c1cc(F)ccc1
• Canonical SMILES: NCCOc1ccc2n(n1)c(nn2)c1cccc(c1)F
• InChI: InChI=1S/C13H12FN5O/c14-10-3-1-2-9(8-10)13-17-16-11-4-5-12(18-19(11)13)20-7-6-15/h1-5,8H,6-7,15H2
• InChIKey: KYUBDRWITBSVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethoxy)-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-(2-aminoethoxy)-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: (2-{[3-(3-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}ethyl)amine

Database IDs

• MDL Number: MFCD16652749
• PubChem SID: 162099814
• PubChem CID: 45496248

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4615396
• LogD (pH = 7.4): -0.35435694
• Log P: 1.4997956
• Molar Refractivity: 94.0343 cm^3
• Polarizability: 27.35428 Å^3
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.606

Product Information

• Purity: 95+%