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55779-18-5 molecular structure
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9-[(2-chloro-6-fluorophenyl)methyl]-9H-purin-6-amine

ChemBase ID: 160774
Molecular Formular: C12H9ClFN5
Molecular Mass: 277.6847632
Monoisotopic Mass: 277.05305121
SMILES and InChIs

SMILES:
n1cnc2c(c1N)ncn2Cc1c(cccc1F)Cl
Canonical SMILES:
Fc1cccc(c1Cn1cnc2c1ncnc2N)Cl
InChI:
InChI=1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)
InChIKey:
NAPNOSFRRMHNBJ-UHFFFAOYSA-N

Cite this record

CBID:160774 http://www.chembase.cn/molecule-160774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-[(2-chloro-6-fluorophenyl)methyl]-9H-purin-6-amine
IUPAC Traditional name
arprinocid
Synonyms
9-[(2-Chloro-6-fluorophenyl)methyl]-9H-purin-6-amine
6-Amino-9-(2-chloro-6-fluorobenzyl)purine
Arpocox
MK 302
Arprinocid
CAS Number
55779-18-5
PubChem SID
162254909
PubChem CID
41574

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A735500 external link Add to cart
PubChem 41574 external link
Data Source Data ID Price
TRC
A735500 external link Add to cart Please log in.
Data Source Data ID
PubChem 41574 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.583483  H Acceptors
H Donor LogD (pH = 5.5) 2.0160909 
LogD (pH = 7.4) 2.161663  Log P 2.163883 
Molar Refractivity 71.1298 cm3 Polarizability 26.295551 Å3
Polar Surface Area 69.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
242-244°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A735500 external link
A Coccidiostat used in veterinary medicine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Guerbet, M., et al.: Environ. Toxicol., 17, 7 (2002)
  • • Gonzalez-Diaz, H., et al.: Bioorg. Med. Chem., 15, 962 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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