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745784-05-8 molecular structure
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(2-bromoquinolin-3-yl)boronic acid

ChemBase ID: 302692
Molecular Formular: C9H7BBrNO2
Molecular Mass: 251.87238
Monoisotopic Mass: 250.97532087
SMILES and InChIs

SMILES:
B(c1cc2ccccc2nc1Br)(O)O
Canonical SMILES:
OB(c1cc2ccccc2nc1Br)O
InChI:
InChI=1S/C9H7BBrNO2/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h1-5,13-14H
InChIKey:
RUDILYIFXMOEIO-UHFFFAOYSA-N

Cite this record

CBID:302692 http://www.chembase.cn/molecule-302692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-bromoquinolin-3-yl)boronic acid
IUPAC Traditional name
2-bromoquinolin-3-ylboronic acid
Synonyms
2-Bromoquinoline-3-boronic acid
2-BROMOQUINOLINE-3-BORONIC ACID
2-溴喹啉-3-硼酸
CAS Number
745784-05-8
MDL Number
MFCD05664125

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.172051  H Acceptors
H Donor LogD (pH = 5.5) 2.9175808 
LogD (pH = 7.4) 2.8510003  Log P 2.9185 
Molar Refractivity 52.9898 cm3 Polarizability 22.927923 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
144-147°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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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