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5453-10-1 molecular structure
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2-chloro-7-methyl-7H-purin-6-amine

ChemBase ID: 108974
Molecular Formular: C6H6ClN5
Molecular Mass: 183.59834
Monoisotopic Mass: 183.0311729
SMILES and InChIs

SMILES:
Cn1cnc2nc(Cl)nc(N)c12
Canonical SMILES:
Clc1nc(N)c2c(n1)ncn2C
InChI:
InChI=1S/C6H6ClN5/c1-12-2-9-5-3(12)4(8)10-6(7)11-5/h2H,1H3,(H2,8,10,11)
InChIKey:
COUCYQIHVPHAEM-UHFFFAOYSA-N

Cite this record

CBID:108974 http://www.chembase.cn/molecule-108974.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-7-methyl-7H-purin-6-amine
IUPAC Traditional name
2-chloro-7-methylpurin-6-amine
Synonyms
6-AMINO-2-CHLORO-7-METHYLPURINE
CAS Number
5453-10-1
PubChem SID
162094643
PubChem CID
227462

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05209408 external link Add to cart Please log in.
Data Source Data ID
PubChem 227462 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5586602  LogD (pH = 7.4) 0.558755 
Log P 0.5587562  Molar Refractivity 48.6148 cm3
Polarizability 17.159508 Å3 Polar Surface Area 69.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05209408 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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