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87781-93-9 molecular structure
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2-bromo-6,7-dihydro-1H-purin-6-one

ChemBase ID: 78487
Molecular Formular: C5H3BrN4O
Molecular Mass: 215.00752
Monoisotopic Mass: 213.94902274
SMILES and InChIs

SMILES:
[nH]1c(=O)c2c(nc1Br)nc[nH]2
Canonical SMILES:
Brc1nc2nc[nH]c2c(=O)[nH]1
InChI:
InChI=1S/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)
InChIKey:
ONXCBJOMYNPZNI-UHFFFAOYSA-N

Cite this record

CBID:78487 http://www.chembase.cn/molecule-78487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-6,7-dihydro-1H-purin-6-one
IUPAC Traditional name
2-bromo-1,7-dihydropurin-6-one
Synonyms
2-Bromohypoxanthine
2-Bromo-1,7-dihydro-6H-purin-6-one
2-Bromohypoxanthine
2-溴次黄嘌呤
CAS Number
87781-93-9
MDL Number
MFCD03093927
PubChem SID
24878074
162043254
PubChem CID
447087

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 447087 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7254496  H Acceptors
H Donor LogD (pH = 5.5) 0.32391852 
LogD (pH = 7.4) 0.1802473  Log P 0.32620865 
Molar Refractivity 43.8476 cm3 Polarizability 14.978213 Å3
Polar Surface Area 70.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>350 °C(lit.) expand Show data source
>350°C expand Show data source
Storage Warning
Irritant 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
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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C5H3BrN4O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 535125 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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