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214290-49-0 molecular structure
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5-bromopyrimidin-2-ol

ChemBase ID: 61617
Molecular Formular: C4H3BrN2O
Molecular Mass: 174.98342
Monoisotopic Mass: 173.94287473
SMILES and InChIs

SMILES:
c1(cnc(nc1)O)Br
Canonical SMILES:
Brc1cnc(nc1)O
InChI:
InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
InChIKey:
VTUDATOSQGYWML-UHFFFAOYSA-N

Cite this record

CBID:61617 http://www.chembase.cn/molecule-61617.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromopyrimidin-2-ol
IUPAC Traditional name
5-bromopyrimidin-2-ol
Synonyms
5-Bromo-2(1H)-pyrimidinone
2-Hydroxy-5-bromopyrimidine
5-Bromopyrimidin-2-ol
NSC 528730
5-Bromopyrimidin-2-ol
5-Bromopyrimidin-2-one
5-Bromo-2-hydroxypyrimidine
5-Bromo-2-hydroxypyrimidine
5-溴-2-羟基嘧啶
CAS Number
214290-49-0
38353-06-9
EC Number
253-896-2
MDL Number
MFCD00233952
Beilstein Number
742202
PubChem SID
162027358
24881204
PubChem CID
101494

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.587409  H Acceptors
H Donor LogD (pH = 5.5) 1.1937088 
LogD (pH = 7.4) 1.193706  Log P 1.1937088 
Molar Refractivity 32.272 cm3 Polarizability 12.248528 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230 °C (dec.)(lit.) expand Show data source
230°C expand Show data source
ca 230°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
false expand Show data source
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
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
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4H3BrN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 588172 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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