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38875-53-5 molecular structure
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5-bromopyridine-2,3-diamine

ChemBase ID: 51705
Molecular Formular: C5H6BrN3
Molecular Mass: 188.02524
Monoisotopic Mass: 186.97450921
SMILES and InChIs

SMILES:
c1(c(cc(cn1)Br)N)N
Canonical SMILES:
Brc1cnc(c(c1)N)N
InChI:
InChI=1S/C5H6BrN3/c6-3-1-4(7)5(8)9-2-3/h1-2H,7H2,(H2,8,9)
InChIKey:
YRGMYJUKFJPNPD-UHFFFAOYSA-N

Cite this record

CBID:51705 http://www.chembase.cn/molecule-51705.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromopyridine-2,3-diamine
IUPAC Traditional name
5-bromopyridine-2,3-diamine
Synonyms
2,3-Diamino-5-bromopyridine
2,3-diamino-5-bromopyridine
5-Bromo-2,3-diaminopyridine
5-Bromo-2,3-diaminopyridine
5-bromopyridine-2,3-diamine
2,3-二氨基-5-溴吡啶
5-溴-2,3-二氨基吡啶
CAS Number
38875-53-5
EC Number
254-172-9
MDL Number
MFCD00460094
Beilstein Number
119436
PubChem SID
162056468
24879236
PubChem CID
691156

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.17054418  LogD (pH = 7.4) 0.45559326 
Log P 0.46093163  Molar Refractivity 41.2382 cm3
Polarizability 14.643752 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
153-161°C expand Show data source
155 °C (dec.)(lit.) expand Show data source
155(dec.)°C expand Show data source
Hydrophobicity(logP)
0.989 expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT-HARMFUL expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2811 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
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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)
C5H6BrN3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 551899 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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