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953411-05-7 molecular structure
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{1-[(tert-butoxy)carbonyl]-7-(methoxycarbonyl)-1H-indol-2-yl}boronic acid

ChemBase ID: 290698
Molecular Formular: C15H18BNO6
Molecular Mass: 319.11752
Monoisotopic Mass: 319.1227177
SMILES and InChIs

SMILES:
O=C(c1cccc2c1n(C(=O)OC(C)(C)C)c(B(O)O)c2)OC
Canonical SMILES:
COC(=O)c1cccc2c1n(C(=O)OC(C)(C)C)c(c2)B(O)O
InChI:
InChI=1S/C15H18BNO6/c1-15(2,3)23-14(19)17-11(16(20)21)8-9-6-5-7-10(12(9)17)13(18)22-4/h5-8,20-21H,1-4H3
InChIKey:
DUYWVUSQQWEWAZ-UHFFFAOYSA-N

Cite this record

CBID:290698 http://www.chembase.cn/molecule-290698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[(tert-butoxy)carbonyl]-7-(methoxycarbonyl)-1H-indol-2-yl}boronic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-7-(methoxycarbonyl)indol-2-ylboronic acid
Synonyms
(1-(tert-Butoxycarbonyl)-7-(methoxycarbonyl)-1H-indol-2-yl)boronic acid
CAS Number
953411-05-7
PubChem SID
180676229
PubChem CID
46739219

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230004 Please log in.
Data Source Data ID
PubChem 46739219 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.059024  H Acceptors
H Donor LogD (pH = 5.5) 2.8149092 
LogD (pH = 7.4) 2.7304049  Log P 2.8161 
Molar Refractivity 77.6681 cm3 Polarizability 33.142914 Å3
Polar Surface Area 97.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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