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MFCD11101398 molecular structure
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(quinolin-6-yl)boronic acid hydrochloride

ChemBase ID: 73468
Molecular Formular: C9H9BClNO2
Molecular Mass: 209.43726
Monoisotopic Mass: 209.04148661
SMILES and InChIs

SMILES:
B(c1cc2c(cc1)nccc2)(O)O.Cl
Canonical SMILES:
OB(c1ccc2c(c1)cccn2)O.Cl
InChI:
InChI=1S/C9H8BNO2.ClH/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9;/h1-6,12-13H;1H
InChIKey:
XEUWKJJLVYUQIS-UHFFFAOYSA-N

Cite this record

CBID:73468 http://www.chembase.cn/molecule-73468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(quinolin-6-yl)boronic acid hydrochloride
IUPAC Traditional name
quinolin-6-ylboronic acid hydrochloride
Synonyms
Quinoline-6-boronic acid hydrochloride
Quinoline-6-boronic acid hydrochloride
6-硼酸喹啉盐酸盐
MDL Number
MFCD11101398
PubChem SID
162104356
PubChem CID
44119111

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119111 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.781072  H Acceptors
H Donor LogD (pH = 5.5) 1.7186092 
LogD (pH = 7.4) 1.7114555  Log P 1.7292 
Molar Refractivity 44.5248 cm3 Polarizability 20.177109 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
ca 220°C dec. expand Show data source
Storage Warning
Irritant 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
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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