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848357-46-0 molecular structure
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{1-[(tert-butoxy)carbonyl]-6-(methoxycarbonyl)-1H-indol-2-yl}boronic acid

ChemBase ID: 290700
Molecular Formular: C15H18BNO6
Molecular Mass: 319.11752
Monoisotopic Mass: 319.1227177
SMILES and InChIs

SMILES:
O=C(c1cc2c(cc1)cc(B(O)O)n2C(=O)OC(C)(C)C)OC
Canonical SMILES:
COC(=O)c1ccc2c(c1)n(C(=O)OC(C)(C)C)c(c2)B(O)O
InChI:
InChI=1S/C15H18BNO6/c1-15(2,3)23-14(19)17-11-7-10(13(18)22-4)6-5-9(11)8-12(17)16(20)21/h5-8,20-21H,1-4H3
InChIKey:
KQMBSTUEOCJFKS-UHFFFAOYSA-N

Cite this record

CBID:290700 http://www.chembase.cn/molecule-290700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[(tert-butoxy)carbonyl]-6-(methoxycarbonyl)-1H-indol-2-yl}boronic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-6-(methoxycarbonyl)indol-2-ylboronic acid
Synonyms
(1-(tert-Butoxycarbonyl)-6-(methoxycarbonyl)-1H-indol-2-yl)boronic acid
CAS Number
848357-46-0
PubChem SID
180676231
PubChem CID
46201470

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230006 Please log in.
Data Source Data ID
PubChem 46201470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.171149  H Acceptors
H Donor LogD (pH = 5.5) 2.81518 
LogD (pH = 7.4) 2.7484818  Log P 2.8161 
Molar Refractivity 77.6681 cm3 Polarizability 33.140453 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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