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885269-76-1 molecular structure
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ethyl 3-(1H-indazol-3-yl)-3-oxopropanoate

ChemBase ID: 812869
Molecular Formular: C12H12N2O3
Molecular Mass: 232.23528
Monoisotopic Mass: 232.08479225
SMILES and InChIs

SMILES:
C(=O)(CC(=O)c1n[nH]c2ccccc12)OCC
Canonical SMILES:
CCOC(=O)CC(=O)c1n[nH]c2c1cccc2
InChI:
InChI=1S/C12H12N2O3/c1-2-17-11(16)7-10(15)12-8-5-3-4-6-9(8)13-14-12/h3-6H,2,7H2,1H3,(H,13,14)
InChIKey:
LSZUCPNJYGQKPA-UHFFFAOYSA-N

Cite this record

CBID:812869 http://www.chembase.cn/molecule-812869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(1H-indazol-3-yl)-3-oxopropanoate
IUPAC Traditional name
ethyl 3-(1H-indazol-3-yl)-3-oxopropanoate
Synonyms
ETHYL 3-(1H-INDAZOL-3-YL)-3-OXO-PROPIONATE
CAS Number
885269-76-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33617 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33617 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.957695  H Acceptors
H Donor LogD (pH = 5.5) 1.6347209 
LogD (pH = 7.4) 1.6335571  Log P 1.634736 
Molar Refractivity 61.9657 cm3 Polarizability 24.677267 Å3
Polar Surface Area 72.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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