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885278-74-0 molecular structure
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ethyl 1H-indazole-7-carboxylate

ChemBase ID: 70107
Molecular Formular: C10H10N2O2
Molecular Mass: 190.1986
Monoisotopic Mass: 190.07422757
SMILES and InChIs

SMILES:
[nH]1ncc2cccc(c12)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cccc2c1[nH]nc2
InChI:
InChI=1S/C10H10N2O2/c1-2-14-10(13)8-5-3-4-7-6-11-12-9(7)8/h3-6H,2H2,1H3,(H,11,12)
InChIKey:
AZOFSDWPAJNIAZ-UHFFFAOYSA-N

Cite this record

CBID:70107 http://www.chembase.cn/molecule-70107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1H-indazole-7-carboxylate
IUPAC Traditional name
ethyl 1H-indazole-7-carboxylate
Synonyms
Ethyl 1H-indazole-7-carboxylate
1H-Indazole-7-carboxylic acid ethyl ester
Ethyl 1H-indazole-7-carboxylate
1H-吲唑-7-羧酸乙酯
CAS Number
885278-74-0
MDL Number
MFCD07371560
PubChem SID
162035832
PubChem CID
45790508

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.152085  H Acceptors
H Donor LogD (pH = 5.5) 1.6564947 
LogD (pH = 7.4) 1.6491617  Log P 1.6565926 
Molar Refractivity 52.847 cm3 Polarizability 20.905937 Å3
Polar Surface Area 54.98 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
expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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