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1000068-26-7 molecular structure
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{1-[(tert-butoxy)carbonyl]-6-fluoro-1H-indol-2-yl}boronic acid

ChemBase ID: 64521
Molecular Formular: C13H15BFNO4
Molecular Mass: 279.0719032
Monoisotopic Mass: 279.10781659
SMILES and InChIs

SMILES:
n1(c(cc2c1cc(cc2)F)B(O)O)C(=O)OC(C)(C)C
Canonical SMILES:
Fc1ccc2c(c1)n(C(=O)OC(C)(C)C)c(c2)B(O)O
InChI:
InChI=1S/C13H15BFNO4/c1-13(2,3)20-12(17)16-10-7-9(15)5-4-8(10)6-11(16)14(18)19/h4-7,18-19H,1-3H3
InChIKey:
GARRUKBUEWVRCV-UHFFFAOYSA-N

Cite this record

CBID:64521 http://www.chembase.cn/molecule-64521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[(tert-butoxy)carbonyl]-6-fluoro-1H-indol-2-yl}boronic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-6-fluoroindol-2-ylboronic acid
Synonyms
N-(Boc)-6-fluoroindole-2-boronic acid
1-Boc-6-Fluoro-1H-indole-2-boronic acid
CAS Number
1000068-26-7
MDL Number
MFCD09953519
PubChem SID
162030260
PubChem CID
44118244

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.213531  H Acceptors
H Donor LogD (pH = 5.5) 2.8071654 
LogD (pH = 7.4) 2.746244  Log P 2.808 
Molar Refractivity 65.8592 cm3 Polarizability 28.37446 Å3
Polar Surface Area 71.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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

INTERNET

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