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371766-08-4 molecular structure
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(isoquinolin-5-yl)boronic acid

ChemBase ID: 57217
Molecular Formular: C9H8BNO2
Molecular Mass: 172.97632
Monoisotopic Mass: 173.0648089
SMILES and InChIs

SMILES:
c1ccc2c(c1B(O)O)ccnc2
Canonical SMILES:
OB(c1cccc2c1ccnc2)O
InChI:
InChI=1S/C9H8BNO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6,12-13H
InChIKey:
XKEYHBLSCGBBGU-UHFFFAOYSA-N

Cite this record

CBID:57217 http://www.chembase.cn/molecule-57217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(isoquinolin-5-yl)boronic acid
IUPAC Traditional name
isoquinolin-5-ylboronic acid
Synonyms
5-Boronoisoquinoline
Isoquinoline-5-boronic acid 97%
Isoquinolin-5-ylboronic acid
5-Isoquinolineboronic acid
Isoquinoline-5-boronic acid
5-异喹啉硼酸
异喹啉-5-硼酸
CAS Number
371766-08-4
MDL Number
MFCD03839356
PubChem SID
162061980
PubChem CID
599474

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.615448  H Acceptors
H Donor LogD (pH = 5.5) 1.305292 
LogD (pH = 7.4) 1.3042399  Log P 1.3301 
Molar Refractivity 44.8968 cm3 Polarizability 20.173021 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
166-188 °C expand Show data source
186-188°C expand Show data source
204-206°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.0% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H8BNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 686867 external link
General description
May contain varying amounts of anhydride.
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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