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99951-90-3 molecular structure
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ethyl 5-chloro-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate

ChemBase ID: 287636
Molecular Formular: C8H7ClN4O2
Molecular Mass: 226.61978
Monoisotopic Mass: 226.02575316
SMILES and InChIs

SMILES:
Clc1cc(nc2nncn12)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cc(Cl)n2c(n1)nnc2
InChI:
InChI=1S/C8H7ClN4O2/c1-2-15-7(14)5-3-6(9)13-4-10-12-8(13)11-5/h3-4H,2H2,1H3
InChIKey:
WHOZJESYNNZNSN-UHFFFAOYSA-N

Cite this record

CBID:287636 http://www.chembase.cn/molecule-287636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-chloro-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate
IUPAC Traditional name
ethyl 5-chloro-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate
Synonyms
Ethyl 5-chloro[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate
CAS Number
99951-90-3
MDL Number
MFCD11518978
PubChem SID
180673167
PubChem CID
14850451

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD158987 Please log in.
Data Source Data ID
PubChem 14850451 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.28800955  LogD (pH = 7.4) -0.28796673 
Log P -0.2879662  Molar Refractivity 56.2136 cm3
Polarizability 19.899946 Å3 Polar Surface Area 69.38 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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