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4498-68-4 molecular structure
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ethyl 1H-indazole-3-carboxylate

ChemBase ID: 66642
Molecular Formular: C10H10N2O2
Molecular Mass: 190.1986
Monoisotopic Mass: 190.07422757
SMILES and InChIs

SMILES:
[nH]1nc(c2ccccc12)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1n[nH]c2c1cccc2
InChI:
InChI=1S/C10H10N2O2/c1-2-14-10(13)9-7-5-3-4-6-8(7)11-12-9/h3-6H,2H2,1H3,(H,11,12)
InChIKey:
YLKPTYMNELPKOL-UHFFFAOYSA-N

Cite this record

CBID:66642 http://www.chembase.cn/molecule-66642.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1H-indazole-3-carboxylate
IUPAC Traditional name
ethyl 1H-indazole-3-carboxylate
Synonyms
Ethyl 1H-indazole-3-carboxylate
3-(Ethoxycarbonyl)-1H-indazole
1H-Indazole-3-carboxylic acid ethyl ester
Ethyl 1H-indazole-3-carboxylate
1H-INDAZOLE-3-CARBOXYLIC ACID ETHYL ESTER
1H-吲唑-3-羧酸乙酯
CAS Number
4498-68-4
EC Number
224-795-0
MDL Number
MFCD01138134
PubChem SID
162032379
PubChem CID
78251

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.467972  H Acceptors
H Donor LogD (pH = 5.5) 1.8423973 
LogD (pH = 7.4) 1.8388357  Log P 1.842443 
Molar Refractivity 52.475 cm3 Polarizability 20.916767 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136-138°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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
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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