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934-33-8 molecular structure
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8-methyl-7H-purine

ChemBase ID: 291787
Molecular Formular: C6H6N4
Molecular Mass: 134.13864
Monoisotopic Mass: 134.05924621
SMILES and InChIs

SMILES:
Cc1nc2c([nH]1)cncn2
Canonical SMILES:
Cc1nc2c([nH]1)cncn2
InChI:
InChI=1S/C6H6N4/c1-4-9-5-2-7-3-8-6(5)10-4/h2-3H,1H3,(H,7,8,9,10)
InChIKey:
UZQYFLWZKIMYKS-UHFFFAOYSA-N

Cite this record

CBID:291787 http://www.chembase.cn/molecule-291787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methyl-7H-purine
8-methyl-9H-purine
IUPAC Traditional name
1H-purine, 8-methyl-
8-methyl-9H-purine
Synonyms
8-Methyl-9H-purine
CAS Number
934-33-8
PubChem SID
180677318
PubChem CID
229270

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 229270 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.278123  H Acceptors
H Donor LogD (pH = 5.5) -0.18427105 
LogD (pH = 7.4) -0.17367351  Log P -0.17347957 
Molar Refractivity 36.0261 cm3 Polarizability 13.967745 Å3
Polar Surface Area 54.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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