7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

• ChemBase ID: 40464
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: n12c(nc(n2)N)nccc1C(Oc1ccccc1)C
• Canonical SMILES: Nc1nn2c(n1)nccc2C(Oc1ccccc1)C
• InChI: InChI=1S/C13H13N5O/c1-9(19-10-5-3-2-4-6-10)11-7-8-15-13-16-12(14)17-18(11)13/h2-9H,1H3,(H2,14,17)
• InChIKey: DSCTYAIKYWSTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• IUPAC Traditional name: 7-(1-phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• Synonyms: 7-(1-Phenoxyethyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

Database IDs

• MDL Number: MFCD00243606
• PubChem SID: 162045227
• PubChem CID: 2763506

CALCULATED PROPERTIES

• Acid pKa: 14.8344965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.965767
• LogD (pH = 7.4): 1.9657904
• Log P: 1.9657906
• Molar Refractivity: 83.6234 cm^3
• Polarizability: 26.608438 Å^3
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221 °C; 219-221°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%