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642494-37-9 molecular structure
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7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

ChemBase ID: 90243
Molecular Formular: C14H18BNO2
Molecular Mass: 243.10922
Monoisotopic Mass: 243.14305922
SMILES and InChIs

SMILES:
[nH]1c2c(cccc2cc1)B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cccc2c1[nH]cc2
InChI:
InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)11-7-5-6-10-8-9-16-12(10)11/h5-9,16H,1-4H3
InChIKey:
QAXZRSICOHKXML-UHFFFAOYSA-N

Cite this record

CBID:90243 http://www.chembase.cn/molecule-90243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
IUPAC Traditional name
7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
Synonyms
7-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
1H-Indole-7-boronic acid, pinacol ester
CAS Number
642494-37-9
MDL Number
MFCD08669591
PubChem SID
162077080
PubChem CID
11265016

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11265016 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.018555  H Acceptors
H Donor LogD (pH = 5.5) 4.0018 
LogD (pH = 7.4) 4.0018  Log P 4.0018 
Molar Refractivity 66.7996 cm3 Polarizability 29.252792 Å3
Polar Surface Area 34.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83-85°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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