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88166-54-5 molecular structure
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6-chloro-9H-purine hydrochloride

ChemBase ID: 164617
Molecular Formular: C5H4Cl2N4
Molecular Mass: 191.01806
Monoisotopic Mass: 189.98130151
SMILES and InChIs

SMILES:
n1cnc2c(c1Cl)nc[nH]2.Cl
Canonical SMILES:
Clc1ncnc2c1nc[nH]2.Cl
InChI:
InChI=1S/C5H3ClN4.ClH/c6-4-3-5(9-1-7-3)10-2-8-4;/h1-2H,(H,7,8,9,10);1H
InChIKey:
UYGNXRBDDSTKED-UHFFFAOYSA-N

Cite this record

CBID:164617 http://www.chembase.cn/molecule-164617.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-9H-purine hydrochloride
IUPAC Traditional name
6-chloro-9H-purine hydrochloride
Synonyms
6-Chloropurine, HydrochlorideAlso see C379850
CAS Number
88166-54-5
PubChem SID
162258752
PubChem CID
20487941

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C379855 external link Add to cart
PubChem 20487941 external link
Data Source Data ID Price
TRC
C379855 external link Add to cart Please log in.
Data Source Data ID
PubChem 20487941 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.552979  H Acceptors
H Donor LogD (pH = 5.5) 0.52739924 
LogD (pH = 7.4) 0.52493596  Log P 0.52767754 
Molar Refractivity 37.4515 cm3 Polarizability 14.220208 Å3
Polar Surface Area 54.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Yellow-Orange Solid expand Show data source
Melting Point
>250°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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