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427878-70-4 molecular structure
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ethyl 5-methyl-4-oxo-3H,4H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ChemBase ID: 64606
Molecular Formular: C10H11N3O3
Molecular Mass: 221.21264
Monoisotopic Mass: 221.08004123
SMILES and InChIs

SMILES:
n1c[nH]c(=O)c2n1cc(c2C)C(=O)OCC
Canonical SMILES:
Cc1c(cn2c1c(=O)[nH]cn2)C(=O)OCC
InChI:
InChI=1S/C10H11N3O3/c1-3-16-10(15)7-4-13-8(6(7)2)9(14)11-5-12-13/h4-5H,3H2,1-2H3,(H,11,12,14)
InChIKey:
XCUHVGKOOKXZNK-UHFFFAOYSA-N

Cite this record

CBID:64606 http://www.chembase.cn/molecule-64606.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-methyl-4-oxo-3H,4H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
IUPAC Traditional name
ethyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
Synonyms
Ethyl 5-methyl-4-oxo-3,4-dihydropyrrolo-[1,2-f][1,2,4]triazine-6-carboxylate
CAS Number
427878-70-4
MDL Number
MFCD11044884
PubChem SID
162030345
PubChem CID
11572090

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069934 external link Add to cart Please log in.
Data Source Data ID
PubChem 11572090 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.718682  H Acceptors
H Donor LogD (pH = 5.5) 0.42174017 
LogD (pH = 7.4) 0.41992208  Log P 0.4217644 
Molar Refractivity 58.531 cm3 Polarizability 20.837591 Å3
Polar Surface Area 72.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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