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7781-10-4 molecular structure
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4-chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine

ChemBase ID: 63388
Molecular Formular: C7H6ClN3
Molecular Mass: 167.59564
Monoisotopic Mass: 167.02502489
SMILES and InChIs

SMILES:
c12c(Cl)ncnc1n(cc2)C
Canonical SMILES:
Cn1ccc2c1ncnc2Cl
InChI:
InChI=1S/C7H6ClN3/c1-11-3-2-5-6(8)9-4-10-7(5)11/h2-4H,1H3
InChIKey:
BJGDLOLPALCTJQ-UHFFFAOYSA-N

Cite this record

CBID:63388 http://www.chembase.cn/molecule-63388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine
IUPAC Traditional name
4-chloro-7-methylpyrrolo[2,3-d]pyrimidine
Synonyms
4-Chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine
4-Chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine
NSC 102340
6-Chloro-9-methyl-7-deazapurine
CAS Number
7781-10-4
MDL Number
MFCD00619245
PubChem SID
162029127
PubChem CID
265829

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5385795  LogD (pH = 7.4) 1.5635296 
Log P 1.5638574  Molar Refractivity 44.5242 cm3
Polarizability 16.799597 Å3 Polar Surface Area 30.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Light Brown Solid expand Show data source
Melting Point
125 - 126 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C366995 external link
Used in the preparation of indoline derivatives as PERK inhibitors.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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