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156335-37-4 molecular structure
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ethyl 4-oxo-1H,4H-pyrrolo[1,2-b]pyridazine-3-carboxylate

ChemBase ID: 63530
Molecular Formular: C10H10N2O3
Molecular Mass: 206.198
Monoisotopic Mass: 206.06914219
SMILES and InChIs

SMILES:
[nH]1cc(C(=O)OCC)c(=O)c2n1ccc2
Canonical SMILES:
CCOC(=O)c1c[nH]n2c(c1=O)ccc2
InChI:
InChI=1S/C10H10N2O3/c1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13/h3-6,11H,2H2,1H3
InChIKey:
QYBQPBAYKVUDSU-UHFFFAOYSA-N

Cite this record

CBID:63530 http://www.chembase.cn/molecule-63530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-oxo-1H,4H-pyrrolo[1,2-b]pyridazine-3-carboxylate
IUPAC Traditional name
ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
Synonyms
Ethyl 4-oxo-1,4-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate
CAS Number
156335-37-4
MDL Number
MFCD13195447
PubChem SID
162029269
PubChem CID
10104421

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
068848 external link Add to cart Please log in.
Data Source Data ID
PubChem 10104421 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.5586977  H Acceptors
H Donor LogD (pH = 5.5) 1.0242765 
LogD (pH = 7.4) 0.30900574  Log P 1.0583925 
Molar Refractivity 65.2755 cm3 Polarizability 20.122513 Å3
Polar Surface Area 60.33 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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