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5454-70-6 molecular structure
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6-butoxy-7H-purine

ChemBase ID: 131200
Molecular Formular: C9H12N4O
Molecular Mass: 192.21778
Monoisotopic Mass: 192.10111102
SMILES and InChIs

SMILES:
CCCCOc1c2c(nc[nH]2)ncn1
Canonical SMILES:
CCCCOc1ncnc2c1[nH]cn2
InChI:
InChI=1S/C9H12N4O/c1-2-3-4-14-9-7-8(11-5-10-7)12-6-13-9/h5-6H,2-4H2,1H3,(H,10,11,12,13)
InChIKey:
QDZUNLMIDBUULS-UHFFFAOYSA-N

Cite this record

CBID:131200 http://www.chembase.cn/molecule-131200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-butoxy-7H-purine
IUPAC Traditional name
6-butoxy-7H-purine
Synonyms
6-n-Butoxypurine
CAS Number
5454-70-6
EC Number
226-708-1
MDL Number
MFCD00047152
PubChem SID
24891560
162225478
PubChem CID
79556

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 79556 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.643209  H Acceptors
H Donor LogD (pH = 5.5) 1.3725275 
LogD (pH = 7.4) 1.3994251  Log P 1.4216834 
Molar Refractivity 53.8559 cm3 Polarizability 20.264599 Å3
Polar Surface Area 63.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
crystalline expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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