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

• ChemBase ID: 114400
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: n12c(nnc1ccc(n2)OCCN)c1c(c(OC)ccc1)OC
• Canonical SMILES: NCCOc1ccc2n(n1)c(nn2)c1cccc(c1OC)OC
• InChI: InChI=1S/C15H17N5O3/c1-21-11-5-3-4-10(14(11)22-2)15-18-17-12-6-7-13(19-20(12)15)23-9-8-16/h3-7H,8-9,16H2,1-2H3
• InChIKey: PSCIZABJOZTYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652754
• PubChem SID: 162100578
• PubChem CID: 45496253

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9195706
• LogD (pH = 7.4): -0.81240124
• Log P: 1.0417511
• Molar Refractivity: 106.7443 cm^3
• Polarizability: 32.72991 Å^3
• Polar Surface Area: 96.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.07574

Product Information

• Purity: 95+%