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913835-81-1 molecular structure
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{1-[(tert-butoxy)carbonyl]-7-methoxy-1H-indol-2-yl}boronic acid

ChemBase ID: 87847
Molecular Formular: C14H18BNO5
Molecular Mass: 291.10742
Monoisotopic Mass: 291.12780308
SMILES and InChIs

SMILES:
n1(c2c(cccc2OC)cc1B(O)O)C(=O)OC(C)(C)C
Canonical SMILES:
COc1cccc2c1n(C(=O)OC(C)(C)C)c(c2)B(O)O
InChI:
InChI=1S/C14H18BNO5/c1-14(2,3)21-13(17)16-11(15(18)19)8-9-6-5-7-10(20-4)12(9)16/h5-8,18-19H,1-4H3
InChIKey:
JYRDIGLHLIDRNE-UHFFFAOYSA-N

Cite this record

CBID:87847 http://www.chembase.cn/molecule-87847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[(tert-butoxy)carbonyl]-7-methoxy-1H-indol-2-yl}boronic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-7-methoxyindol-2-ylboronic acid
Synonyms
(1-(tert-Butoxycarbonyl)-7-methoxy-1H-indol-2-yl)boronic acid
1-(tert-Butoxycarbonyl)-7-methoxy-1H-indole-2-boronic acid
7-Methoxy-1H-indole-2-boronic acid, N-BOC protected 98%
1-tert-Butoxycarbonyl-7-methoxyindole-2-boronic acid
1-Boc-7-methoxyindole-2-boronic acid
1-Boc-7-甲氧基吲哚-2-硼酸
CAS Number
913835-81-1
MDL Number
MFCD08689542
PubChem SID
162074887
PubChem CID
44119382

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119382 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.323675  H Acceptors
H Donor LogD (pH = 5.5) 2.4151523 
LogD (pH = 7.4) 2.3671377  Log P 2.4158 
Molar Refractivity 72.106 cm3 Polarizability 31.222805 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
100-102°C expand Show data source
100-102°C expand Show data source
Storage Warning
Irritant/Store below -20°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
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
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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