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767-69-1 molecular structure
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6-bromo-9H-purine

ChemBase ID: 1925
Molecular Formular: C5H3BrN4
Molecular Mass: 199.00812
Monoisotopic Mass: 197.95410812
SMILES and InChIs

SMILES:
Brc1ncnc2[nH]cnc12
Canonical SMILES:
Brc1ncnc2c1nc[nH]2
InChI:
InChI=1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
InChIKey:
CTGFGRDVWBZYNB-UHFFFAOYSA-N

Cite this record

CBID:1925 http://www.chembase.cn/molecule-1925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-9H-purine
6-bromopurine
6-bromo-7H-purine
IUPAC Traditional name
6-bromo-9H-purine
@bromopurine
purine, 6-bromo-
Synonyms
6-bromo-9H-purine
6-BROMOPURINE
Bromopurine
6-Bromo-7H-purine
6-Bromopurine
6-溴嘌呤
CAS Number
767-69-1
EC Number
212-187-8
MDL Number
MFCD05618111
MFCD00022648
PubChem SID
160965380
24846685
46506278
PubChem CID
5287830

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 0.6774797  LogD (pH = 7.4) 0.6761405 
Log P 0.6777303  Molar Refractivity 40.0504 cm3
Polarizability 15.223715 Å3 Polar Surface Area 54.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 9.790589 
Log P 0.6  LOG S -1.36 
Solubility (Water) 8.73e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
>300°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
UO7513000 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
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
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H3BrN4 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB02168 external link
Drug information: experimental
Sigma Aldrich - 104981 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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