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871024-38-3 molecular structure
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4-chloro-5-methyl-5H-pyrrolo[3,2-d]pyrimidine

ChemBase ID: 289343
Molecular Formular: C7H6ClN3
Molecular Mass: 167.59564
Monoisotopic Mass: 167.02502489
SMILES and InChIs

SMILES:
Cn1ccc2ncnc(Cl)c12
Canonical SMILES:
Cn1ccc2c1c(Cl)ncn2
InChI:
InChI=1S/C7H6ClN3/c1-11-3-2-5-6(11)7(8)10-4-9-5/h2-4H,1H3
InChIKey:
CJZMRESPNIJBOX-UHFFFAOYSA-N

Cite this record

CBID:289343 http://www.chembase.cn/molecule-289343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5-methyl-5H-pyrrolo[3,2-d]pyrimidine
IUPAC Traditional name
4-chloro-5-methylpyrrolo[3,2-d]pyrimidine
Synonyms
4-Chloro-5-methyl-5H-pyrrolo[3,2-d]pyrimidine
CAS Number
871024-38-3
PubChem SID
180674874
PubChem CID
59424505

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD219273 Please log in.
Data Source Data ID
PubChem 59424505 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5760384  LogD (pH = 7.4) 1.582167 
Log P 1.5822457  Molar Refractivity 44.1996 cm3
Polarizability 17.465012 Å3 Polar Surface Area 30.71 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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