6-(2-aminoethoxy)-3-(2,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

• ChemBase ID: 114399
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: n12c(nnc1ccc(n2)OCCN)c1c(ccc(c1)OC)OC
• Canonical SMILES: NCCOc1ccc2n(n1)c(nn2)c1cc(OC)ccc1OC
• InChI: InChI=1S/C15H17N5O3/c1-21-10-3-4-12(22-2)11(9-10)15-18-17-13-5-6-14(19-20(13)15)23-8-7-16/h3-6,9H,7-8,16H2,1-2H3
• InChIKey: ZLRWGMAULNHGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethoxy)-3-(2,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• IUPAC Traditional name: 6-(2-aminoethoxy)-3-(2,5-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• Synonyms: (2-{[3-(2,5-dimethoxyphenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}ethyl)amine

Database IDs

• MDL Number: MFCD16652753
• PubChem SID: 162099619
• PubChem CID: 45496252

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9195703
• LogD (pH = 7.4): -0.81240124
• Log P: 1.0417511
• Molar Refractivity: 106.7443 cm^3
• Polarizability: 32.727882 Å^3
• Polar Surface Area: 96.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.363

Product Information

• Purity: 95+%