6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-amine

• ChemBase ID: 68330
• Molecular Formular: C6H5BrN4
• Molecular Mass: 213.0347
• Monoisotopic Mass: 211.96975818
• SMILES: c12ccc(cn1nc(n2)N)Br
• Canonical SMILES: Brc1ccc2n(c1)nc(n2)N
• InChI: InChI=1S/C6H5BrN4/c7-4-1-2-5-9-6(8)10-11(5)3-4/h1-3H,(H2,8,10)
• InChIKey: XHBQNLHFUPSZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• IUPAC Traditional name: 6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• Synonyms: 6-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-amine; 6-Bromo[1,2,4]triazolo[1,5-a]pyridin-2-amine

Database IDs

• CAS Number: 947248-68-2
• MDL Number: MFCD11656619
• PubChem SID: 162034062
• PubChem CID: 25215940

CALCULATED PROPERTIES

• Acid pKa: 15.355123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7822875
• LogD (pH = 7.4): 1.7834055
• Log P: 1.7834198
• Molar Refractivity: 57.0209 cm^3
• Polarizability: 16.502214 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.075

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%