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

• ChemBase ID: 114393
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: n12c(nnc1ccc(n2)OCCN)c1ccc(cc1)OC
• Canonical SMILES: NCCOc1ccc2n(n1)c(nn2)c1ccc(cc1)OC
• InChI: InChI=1S/C14H15N5O2/c1-20-11-4-2-10(3-5-11)14-17-16-12-6-7-13(18-19(12)14)21-9-8-15/h2-7H,8-9,15H2,1H3
• InChIKey: QJHWGOKUBJULBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652747
• PubChem SID: 162099340
• PubChem CID: 45496246

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7619216
• LogD (pH = 7.4): -0.65473026
• Log P: 1.1994224
• Molar Refractivity: 100.2811 cm^3
• Polarizability: 30.188454 Å^3
• Polar Surface Area: 87.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.372

Product Information

• Purity: 95+%