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889884-99-5 molecular structure
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ethyl 5-fluoro-3-oxo-2,3-dihydro-1H-indazole-1-carboxylate

ChemBase ID: 802390
Molecular Formular: C10H9FN2O3
Molecular Mass: 224.1884632
Monoisotopic Mass: 224.05972038
SMILES and InChIs

SMILES:
c1(=O)[nH]n(c2ccc(cc12)F)C(=O)OCC
Canonical SMILES:
CCOC(=O)n1[nH]c(=O)c2c1ccc(c2)F
InChI:
InChI=1S/C10H9FN2O3/c1-2-16-10(15)13-8-4-3-6(11)5-7(8)9(14)12-13/h3-5H,2H2,1H3,(H,12,14)
InChIKey:
VFJHLPFADZNRMF-UHFFFAOYSA-N

Cite this record

CBID:802390 http://www.chembase.cn/molecule-802390.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-fluoro-3-oxo-2,3-dihydro-1H-indazole-1-carboxylate
IUPAC Traditional name
ethyl 5-fluoro-3-oxo-2H-indazole-1-carboxylate
Synonyms
1H-INDAZOLE-1-CARBOXYLIC ACID, 5-FLUORO-2,3-DIHYDRO-3-OXO-, ETHYL ESTER
CAS Number
889884-99-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18868 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18868 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.594473  H Acceptors
H Donor LogD (pH = 5.5) 1.2616234 
LogD (pH = 7.4) 1.2613807  Log P 1.2616265 
Molar Refractivity 53.2072 cm3 Polarizability 19.695097 Å3
Polar Surface Area 58.64 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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