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1081-05-6 molecular structure
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ethyl 5-chloro-1H-indazole-3-carboxylate

ChemBase ID: 810730
Molecular Formular: C10H9ClN2O2
Molecular Mass: 224.64366
Monoisotopic Mass: 224.03525522
SMILES and InChIs

SMILES:
c1(n[nH]c2ccc(cc12)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1n[nH]c2c1cc(Cl)cc2
InChI:
InChI=1S/C10H9ClN2O2/c1-2-15-10(14)9-7-5-6(11)3-4-8(7)12-13-9/h3-5H,2H2,1H3,(H,12,13)
InChIKey:
RYZAFUIELFHCSW-UHFFFAOYSA-N

Cite this record

CBID:810730 http://www.chembase.cn/molecule-810730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-chloro-1H-indazole-3-carboxylate
IUPAC Traditional name
ethyl 5-chloro-1H-indazole-3-carboxylate
Synonyms
5-CHLORO-1H-INDAZOLE-3-CARBOXYLIC ACID ETHYL ESTER
CAS Number
1081-05-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29533 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29533 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.352261  H Acceptors
H Donor LogD (pH = 5.5) 2.446428 
LogD (pH = 7.4) 2.4417853  Log P 2.4464877 
Molar Refractivity 57.2798 cm3 Polarizability 22.795357 Å3
Polar Surface Area 54.98 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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