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352359-23-0 molecular structure
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{1-[(tert-butoxy)carbonyl]-5-fluoro-1H-indol-2-yl}boronic acid

ChemBase ID: 64162
Molecular Formular: C13H15BFNO4
Molecular Mass: 279.0719032
Monoisotopic Mass: 279.10781659
SMILES and InChIs

SMILES:
n1(c(cc2c1ccc(c2)F)B(O)O)C(=O)OC(C)(C)C
Canonical SMILES:
Fc1ccc2c(c1)cc(n2C(=O)OC(C)(C)C)B(O)O
InChI:
InChI=1S/C13H15BFNO4/c1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
InChIKey:
TZHYEXHDCFQZGG-UHFFFAOYSA-N

Cite this record

CBID:64162 http://www.chembase.cn/molecule-64162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[(tert-butoxy)carbonyl]-5-fluoro-1H-indol-2-yl}boronic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-5-fluoroindol-2-ylboronic acid
Synonyms
1-tert-Butoxycarbonyl-5-fluoroindole-2-boronic acid
1-Boc-5-fluoroindole-2-boronic acid
1-Boc-5-Fluoro-1H-indole-2-boronic acid
1-BOC-5-FLUOROINDOLE-2-BORONIC ACID
N-(Boc)-5-fluoroindole-2-boronic acid
5-Fluoro-1H-indole-2-boronic acid, N-BOC protected 95%
1-Boc-5-氟吲哚-2-硼酸
CAS Number
352359-23-0
MDL Number
MFCD04114581
PubChem SID
162029901
PubChem CID
2763292

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.80717  LogD (pH = 7.4) 2.7465475 
Log P 2.808  Molar Refractivity 65.8592 cm3
Polarizability 28.374876 Å3 Polar Surface Area 71.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 8.215826 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130-140°C expand Show data source
130-140°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold 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
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

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