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885618-33-7 molecular structure
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4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

ChemBase ID: 63286
Molecular Formular: C13H17BN2O2
Molecular Mass: 244.09728
Monoisotopic Mass: 244.13830819
SMILES and InChIs

SMILES:
c1ccc2c(cn[nH]2)c1B1OC(C)(C)C(C)(C)O1
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cccc2c1cn[nH]2
InChI:
InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11/h5-8H,1-4H3,(H,15,16)
InChIKey:
YRPXZCWDXBNPBD-UHFFFAOYSA-N

Cite this record

CBID:63286 http://www.chembase.cn/molecule-63286.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
IUPAC Traditional name
4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
Synonyms
Indazole-4-boronic acid pinacol ester
4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-indazole
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
1H-Indazole-4-boronic acid pinacol ester
4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDAZOLE
1H-吲唑-4-硼酸频哪酯
CAS Number
885618-33-7
MDL Number
MFCD08059267
PubChem SID
162029025
PubChem CID
45480186

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.079191  H Acceptors
H Donor LogD (pH = 5.5) 3.3223846 
LogD (pH = 7.4) 3.321514  Log P 3.3224 
Molar Refractivity 65.7282 cm3 Polarizability 28.335146 Å3
Polar Surface Area 47.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
139-142°C expand Show data source
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
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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