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211943-13-4 molecular structure
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3-bromo-5-(1H-1,2,3,4-tetrazol-5-yl)pyridine

ChemBase ID: 144616
Molecular Formular: C6H4BrN5
Molecular Mass: 226.03346
Monoisotopic Mass: 224.96500715
SMILES and InChIs

SMILES:
c1c(cncc1Br)c1[nH]nnn1
Canonical SMILES:
Brc1cncc(c1)c1nnn[nH]1
InChI:
InChI=1S/C6H4BrN5/c7-5-1-4(2-8-3-5)6-9-11-12-10-6/h1-3H,(H,9,10,11,12)
InChIKey:
XJGDASCALCDOQH-UHFFFAOYSA-N

Cite this record

CBID:144616 http://www.chembase.cn/molecule-144616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-(1H-1,2,3,4-tetrazol-5-yl)pyridine
3-bromo-5-(2H-1,2,3,4-tetrazol-5-yl)pyridine
IUPAC Traditional name
3-bromo-5-(1H-1,2,3,4-tetrazol-5-yl)pyridine
3-bromo-5-(2H-1,2,3,4-tetrazol-5-yl)pyridine
Synonyms
5-(5-Bromo-3-pyridyl)-1H-tetrazole
3-BROMO-5-(2H-TETRAZOL-5-YL)-PYRIDINE
5-(5-溴-3-吡啶基)-1H-四唑
CAS Number
211943-13-4
MDL Number
MFCD02093928
PubChem SID
24879516
162238828
PubChem CID
4173761

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4173761 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2628717  H Acceptors
H Donor LogD (pH = 5.5) 1.483264 
LogD (pH = 7.4) 1.1320418  Log P 1.4905947 
Molar Refractivity 58.8861 cm3 Polarizability 17.726175 Å3
Polar Surface Area 67.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
225-228°C expand Show data source
240 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H4BrN5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 556068 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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