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

• ChemBase ID: 70688
• Molecular Formular: C6H5BrN4
• Molecular Mass: 213.0347
• Monoisotopic Mass: 211.96975818
• SMILES: c12cccc(n1nc(n2)N)Br
• Canonical SMILES: Nc1nn2c(n1)cccc2Br
• InChI: InChI=1S/C6H5BrN4/c7-4-2-1-3-5-9-6(8)10-11(4)5/h1-3H,(H2,8,10)
• InChIKey: TVGFHUIJNZRKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1010120-55-4
• MDL Number: MFCD11655928
• PubChem SID: 162036401
• PubChem CID: 25215939

CALCULATED PROPERTIES

• Acid pKa: 15.310289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4828779
• LogD (pH = 7.4): 1.4837639
• Log P: 1.4837753
• Molar Refractivity: 56.8029 cm^3
• Polarizability: 16.545166 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%