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

• ChemBase ID: 276148
• Molecular Formular: C6H5BrN4
• Molecular Mass: 213.0347
• Monoisotopic Mass: 211.96975818
• SMILES: n1c2n(nc1N)ccc(c2)Br
• Canonical SMILES: Brc1ccn2c(c1)nc(n2)N
• InChI: InChI=1S/C6H5BrN4/c7-4-1-2-11-5(3-4)9-6(8)10-11/h1-3H,(H2,8,10)
• InChIKey: DAYYXZOMYRSLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• IUPAC Traditional name: 7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• Synonyms: 7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-amine

Database IDs

• CAS Number: 882521-63-3
• MDL Number: MFCD11846606
• PubChem SID: 164332058
• PubChem CID: 54594025

CALCULATED PROPERTIES

• Acid pKa: 15.324708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.782651
• LogD (pH = 7.4): 1.7834101
• Log P: 1.7834198
• Molar Refractivity: 57.0209 cm^3
• Polarizability: 16.499552 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.075

Product Information

• Purity: 95%; 95+%