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850568-66-0 molecular structure
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[6-(benzyloxy)-1-[(tert-butoxy)carbonyl]-1H-indol-2-yl]boronic acid

ChemBase ID: 89919
Molecular Formular: C20H22BNO5
Molecular Mass: 367.20338
Monoisotopic Mass: 367.15910321
SMILES and InChIs

SMILES:
n1(c2c(ccc(c2)OCc2ccccc2)cc1B(O)O)C(=O)OC(C)(C)C
Canonical SMILES:
OB(c1cc2c(n1C(=O)OC(C)(C)C)cc(cc2)OCc1ccccc1)O
InChI:
InChI=1S/C20H22BNO5/c1-20(2,3)27-19(23)22-17-12-16(26-13-14-7-5-4-6-8-14)10-9-15(17)11-18(22)21(24)25/h4-12,24-25H,13H2,1-3H3
InChIKey:
OGONSJPAZMVGTG-UHFFFAOYSA-N

Cite this record

CBID:89919 http://www.chembase.cn/molecule-89919.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[6-(benzyloxy)-1-[(tert-butoxy)carbonyl]-1H-indol-2-yl]boronic acid
IUPAC Traditional name
6-(benzyloxy)-1-(tert-butoxycarbonyl)indol-2-ylboronic acid
Synonyms
6-BENZYLOXY-1-BOC-INDOLE-2-BORONIC ACID
6-Benzyloxy-1H-indole-2-boronic acid, N-BOC protected 98%
CAS Number
850568-66-0
MDL Number
MFCD06659831
PubChem SID
162076774
PubChem CID
22309458

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22309458 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.219819  H Acceptors
H Donor LogD (pH = 5.5) 4.1915774 
LogD (pH = 7.4) 4.131472  Log P 4.1924 
Molar Refractivity 96.7186 cm3 Polarizability 40.80639 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
105-106°C expand Show data source
Storage Warning
Irritant 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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