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903129-94-2 molecular structure
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ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ChemBase ID: 64667
Molecular Formular: C9H8ClN3O2
Molecular Mass: 225.63172
Monoisotopic Mass: 225.03050419
SMILES and InChIs

SMILES:
n1cnc(c2n1cc(c2)C(=O)OCC)Cl
Canonical SMILES:
CCOC(=O)c1cn2c(c1)c(Cl)ncn2
InChI:
InChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-3-7-8(10)11-5-12-13(7)4-6/h3-5H,2H2,1H3
InChIKey:
IBMTWUNSKPQWQV-UHFFFAOYSA-N

Cite this record

CBID:64667 http://www.chembase.cn/molecule-64667.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
IUPAC Traditional name
ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
Synonyms
Ethyl 4-chloropyrrolo[1,2-f][1,2,4]triazine-6-carboxylate
CAS Number
903129-94-2
MDL Number
MFCD08448163
PubChem SID
162030406
PubChem CID
17998720

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069995 external link Add to cart Please log in.
Data Source Data ID
PubChem 17998720 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9818518  LogD (pH = 7.4) 1.9818518 
Log P 1.9818518  Molar Refractivity 67.4391 cm3
Polarizability 21.362644 Å3 Polar Surface Area 56.49 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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