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947191-20-0 molecular structure
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ethyl 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate

ChemBase ID: 291944
Molecular Formular: C16H21BN2O4
Molecular Mass: 316.15994
Monoisotopic Mass: 316.15943756
SMILES and InChIs

SMILES:
CCOC(=O)c1n[nH]c2cc(ccc12)B1OC(C)(C)C(C)(C)O1
Canonical SMILES:
CCOC(=O)c1n[nH]c2c1ccc(c2)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C16H21BN2O4/c1-6-21-14(20)13-11-8-7-10(9-12(11)18-19-13)17-22-15(2,3)16(4,5)23-17/h7-9H,6H2,1-5H3,(H,18,19)
InChIKey:
MHQAUOWKFQERAD-UHFFFAOYSA-N

Cite this record

CBID:291944 http://www.chembase.cn/molecule-291944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate
IUPAC Traditional name
ethyl 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate
Synonyms
Ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate
CAS Number
947191-20-0
MDL Number
MFCD11617921
PubChem SID
180677475
PubChem CID
53408352

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53408352 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.04844  H Acceptors
H Donor LogD (pH = 5.5) 3.610403 
LogD (pH = 7.4) 3.5259407  Log P 3.6116 
Molar Refractivity 82.1301 cm3 Polarizability 34.595776 Å3
Polar Surface Area 73.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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