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850568-52-4 molecular structure
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[4-(benzyloxy)-1-[(tert-butoxy)carbonyl]-1H-indol-2-yl]boronic acid

ChemBase ID: 64068
Molecular Formular: C20H22BNO5
Molecular Mass: 367.20338
Monoisotopic Mass: 367.15910321
SMILES and InChIs

SMILES:
n1(c(cc2c1cccc2OCc1ccccc1)B(O)O)C(=O)OC(C)(C)C
Canonical SMILES:
OB(c1cc2c(n1C(=O)OC(C)(C)C)cccc2OCc1ccccc1)O
InChI:
InChI=1S/C20H22BNO5/c1-20(2,3)27-19(23)22-16-10-7-11-17(15(16)12-18(22)21(24)25)26-13-14-8-5-4-6-9-14/h4-12,24-25H,13H2,1-3H3
InChIKey:
YXJBIADEQVCONT-UHFFFAOYSA-N

Cite this record

CBID:64068 http://www.chembase.cn/molecule-64068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(benzyloxy)-1-[(tert-butoxy)carbonyl]-1H-indol-2-yl]boronic acid
IUPAC Traditional name
4-(benzyloxy)-1-(tert-butoxycarbonyl)indol-2-ylboronic acid
Synonyms
4-Benzyloxy-1-tert-butoxycarbonylindole-2-boronic acid
4-Benzyloxyindole-2-boronic acid, N-BOC protected 98%
4-Benzyloxy-1-tert-butoxycarbonylindole-2-boronic acid
4-Benzyloxy-1-Boc-indole-2-boronic acid
4-苄氧基-1-Boc-吲哚-2-硼酸
CAS Number
850568-52-4
MDL Number
MFCD04973739
PubChem SID
162029807
PubChem CID
2763172

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.303708  H Acceptors
H Donor LogD (pH = 5.5) 4.191722 
LogD (pH = 7.4) 4.1415763  Log P 4.1924 
Molar Refractivity 96.7186 cm3 Polarizability 40.81072 Å3
Polar Surface Area 80.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102-104°C expand Show data source
102-104°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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