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71149-52-5 molecular structure
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4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine

ChemBase ID: 67869
Molecular Formular: C7H6ClN3
Molecular Mass: 167.59564
Monoisotopic Mass: 167.02502489
SMILES and InChIs

SMILES:
c1(nc2c(c(n1)Cl)cc[nH]2)C
Canonical SMILES:
Cc1nc(Cl)c2c(n1)[nH]cc2
InChI:
InChI=1S/C7H6ClN3/c1-4-10-6(8)5-2-3-9-7(5)11-4/h2-3H,1H3,(H,9,10,11)
InChIKey:
HCFJHJBEGJJOMO-UHFFFAOYSA-N

Cite this record

CBID:67869 http://www.chembase.cn/molecule-67869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
IUPAC Traditional name
4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
Synonyms
4-Chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
CAS Number
71149-52-5
MDL Number
MFCD09746275
PubChem SID
162033604
PubChem CID
10920898

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10920898 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.283536  H Acceptors
H Donor LogD (pH = 5.5) 1.8853012 
LogD (pH = 7.4) 1.8854079  Log P 1.8854098 
Molar Refractivity 44.2519 cm3 Polarizability 16.801085 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
199 - 201°C expand Show data source
Hydrophobicity(logP)
1.651 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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