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355386-94-6 molecular structure
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(quinolin-5-yl)boronic acid

ChemBase ID: 10792
Molecular Formular: C9H8BNO2
Molecular Mass: 172.97632
Monoisotopic Mass: 173.0648089
SMILES and InChIs

SMILES:
c1cc(c2c(c1)nccc2)B(O)O
Canonical SMILES:
OB(c1cccc2c1cccn2)O
InChI:
InChI=1S/C9H8BNO2/c12-10(13)8-4-1-5-9-7(8)3-2-6-11-9/h1-6,12-13H
InChIKey:
NWIJBOCPTGHGIK-UHFFFAOYSA-N

Cite this record

CBID:10792 http://www.chembase.cn/molecule-10792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(quinolin-5-yl)boronic acid
IUPAC Traditional name
quinolin-5-ylboronic acid
Synonyms
Quinolin-5-ylboronic acid
Quinoline-5-boronic acid
5-Quinolineboronic acid
5-Boronoquinoline
Quinoline-5-boronic acid
喹啉-5-硼酸
CAS Number
355386-94-6
EC Number
000-000-0
MDL Number
MFCD03095058
PubChem SID
160974099
PubChem CID
5153389

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.604197  H Acceptors
H Donor LogD (pH = 5.5) 1.728396 
LogD (pH = 7.4) 1.7030067  Log P 1.7292 
Molar Refractivity 44.5248 cm3 Polarizability 20.179823 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
144-148°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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 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
Purity
97% expand Show data source
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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