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1111237-76-3 molecular structure
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5-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine

ChemBase ID: 289368
Molecular Formular: C7H5BrClN3
Molecular Mass: 246.4917
Monoisotopic Mass: 244.93553686
SMILES and InChIs

SMILES:
Cc1nc2c(c(Br)c[nH]2)c(Cl)n1
Canonical SMILES:
Cc1nc(Cl)c2c(n1)[nH]cc2Br
InChI:
InChI=1S/C7H5BrClN3/c1-3-11-6(9)5-4(8)2-10-7(5)12-3/h2H,1H3,(H,10,11,12)
InChIKey:
XGBXHIJPFPEGBV-UHFFFAOYSA-N

Cite this record

CBID:289368 http://www.chembase.cn/molecule-289368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
IUPAC Traditional name
5-bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
Synonyms
5-Bromo-4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
CAS Number
1111237-76-3
PubChem SID
180674899
PubChem CID
59442280

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD219784 Please log in.
Data Source Data ID
PubChem 59442280 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.856352  H Acceptors
H Donor LogD (pH = 5.5) 2.657134 
LogD (pH = 7.4) 2.6571407  Log P 2.6571555 
Molar Refractivity 51.8747 cm3 Polarizability 19.734766 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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