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947248-68-2 molecular structure
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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 and InChIs

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

Cite this record

CBID:68330 http://www.chembase.cn/molecule-68330.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
947248-68-2
MDL Number
MFCD11656619
PubChem SID
162034062
PubChem CID
25215940

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25215940 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.355123  H Acceptors
H Donor LogD (pH = 5.5) 1.7822875 
LogD (pH = 7.4) 1.7834055  Log P 1.7834198 
Molar Refractivity 57.0209 cm3 Polarizability 16.502214 Å3
Polar Surface Area 56.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
183 - 185°C expand Show data source
Hydrophobicity(logP)
1.075 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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