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17801-69-3 molecular structure
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8-bromo-7-ethyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

ChemBase ID: 81991
Molecular Formular: C9H11BrN4O2
Molecular Mass: 287.11324
Monoisotopic Mass: 286.00653761
SMILES and InChIs

SMILES:
n1(c2c(n(c(=O)n(c2=O)C)C)nc1Br)CC
Canonical SMILES:
CCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
InChI:
InChI=1S/C9H11BrN4O2/c1-4-14-5-6(11-8(14)10)12(2)9(16)13(3)7(5)15/h4H2,1-3H3
InChIKey:
WQTJWJGESBNSKG-UHFFFAOYSA-N

Cite this record

CBID:81991 http://www.chembase.cn/molecule-81991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-bromo-7-ethyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
IUPAC Traditional name
8-bromo-7-ethyl-1,3-dimethylpurine-2,6-dione
Synonyms
8-Bromo-7-ethyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-bromo-7-ethyl-1,3-dimethyl-3,7-dihydro-1{H}-purine-2,6-dione
CAS Number
17801-69-3
MDL Number
MFCD00525082
PubChem SID
162069110
PubChem CID
676617

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 676617 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8752295  LogD (pH = 7.4) 0.8752295 
Log P 0.8752295  Molar Refractivity 62.2046 cm3
Polarizability 22.794968 Å3 Polar Surface Area 58.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
170-173°C expand Show data source
Partition Coefficient
0.89706 expand Show data source
Storage Warning
Harmful expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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