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4635-08-9 molecular structure
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5-bromopyridine-3,4-diamine

ChemBase ID: 67844
Molecular Formular: C5H6BrN3
Molecular Mass: 188.02524
Monoisotopic Mass: 186.97450921
SMILES and InChIs

SMILES:
c1c(c(c(cn1)Br)N)N
Canonical SMILES:
Nc1c(N)cncc1Br
InChI:
InChI=1S/C5H6BrN3/c6-3-1-9-2-4(7)5(3)8/h1-2H,7H2,(H2,8,9)
InChIKey:
CMFSWSZEHYPECE-UHFFFAOYSA-N

Cite this record

CBID:67844 http://www.chembase.cn/molecule-67844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromopyridine-3,4-diamine
IUPAC Traditional name
pyridine, 3-bromo-4,5-diamino-
Synonyms
5-Bromo-3,4-diaminopyridine
5-Bromo-3,4-diaminopyridine
5-Bromopyridine-3,4-diamine
3,4-Diamino-5-bromopyridine
CAS Number
4635-08-9
MDL Number
MFCD01692479
PubChem SID
162033579
PubChem CID
78369

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0980194  LogD (pH = 7.4) -0.5506541 
Log P -0.1335259  Molar Refractivity 40.9247 cm3
Polarizability 14.644499 Å3 Polar Surface Area 64.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138-143 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Very Toxic/Keep Cold expand Show data source
RTECS
US4000000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38-43 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H6BrN3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 735620 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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