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

• ChemBase ID: 41828
• Molecular Formular: C9H7N5O
• Molecular Mass: 201.18478
• Monoisotopic Mass: 201.06505987
• SMILES: n12c(nc(n2)N)nccc1c1occc1
• Canonical SMILES: Nc1nn2c(n1)nccc2c1ccco1
• InChI: InChI=1S/C9H7N5O/c10-8-12-9-11-4-3-6(14(9)13-8)7-2-1-5-15-7/h1-5H,(H2,10,13)
• InChIKey: VWZMXGIAIXOTIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• IUPAC Traditional name: 7-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• Synonyms: 7-(2-Furyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-ylamine

Database IDs

• CAS Number: 338793-16-1
• MDL Number: MFCD00232506
• PubChem SID: 162046591
• PubChem CID: 2764124

CALCULATED PROPERTIES

• Acid pKa: 14.817623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6898665
• LogD (pH = 7.4): 0.68988556
• Log P: 0.6898858
• Molar Refractivity: 65.6559 cm^3
• Polarizability: 20.479572 Å^3
• Polar Surface Area: 82.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264 °C; 262-264°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%