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

• ChemBase ID: 40016
• Molecular Formular: C10H8N6
• Molecular Mass: 212.21072
• Monoisotopic Mass: 212.08104429
• SMILES: n12c(nc(n2)N)nccc1c1ncccc1
• Canonical SMILES: Nc1nn2c(n1)nccc2c1ccccn1
• InChI: InChI=1S/C10H8N6/c11-9-14-10-13-6-4-8(16(10)15-9)7-3-1-2-5-12-7/h1-6H,(H2,11,15)
• InChIKey: PNWHVVHZTPBRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00232454
• PubChem SID: 162044779
• PubChem CID: 2767335

CALCULATED PROPERTIES

• Acid pKa: 14.821158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.79509676
• LogD (pH = 7.4): 0.79778266
• Log P: 0.79781705
• Molar Refractivity: 70.7361 cm^3
• Polarizability: 22.69993 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254 °C; 252-254°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%