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1060815-92-0 molecular structure
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4-chloro-5-iodo-2-methyl-7H-pyrrolo[2,3-d]pyrimidine

ChemBase ID: 289369
Molecular Formular: C7H5ClIN3
Molecular Mass: 293.49217
Monoisotopic Mass: 292.92167286
SMILES and InChIs

SMILES:
Cc1nc(Cl)c2c([nH]cc2I)n1
Canonical SMILES:
Cc1nc(Cl)c2c(n1)[nH]cc2I
InChI:
InChI=1S/C7H5ClIN3/c1-3-11-6(8)5-4(9)2-10-7(5)12-3/h2H,1H3,(H,10,11,12)
InChIKey:
PLKRSMDMXVKCAM-UHFFFAOYSA-N

Cite this record

CBID:289369 http://www.chembase.cn/molecule-289369.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5-iodo-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
IUPAC Traditional name
4-chloro-5-iodo-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
Synonyms
4-Chloro-5-iodo-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
CAS Number
1060815-92-0
PubChem SID
180674900
PubChem CID
66570709

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD219799 Please log in.
Data Source Data ID
PubChem 66570709 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.939093  H Acceptors
H Donor LogD (pH = 5.5) 2.771383 
LogD (pH = 7.4) 2.771393  Log P 2.7714052 
Molar Refractivity 57.6144 cm3 Polarizability 22.102783 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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