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

ChemBase ID: 92658
Molecular Formular: C9H9BClNO2
Molecular Mass: 209.43726
Monoisotopic Mass: 209.04148661
SMILES and InChIs

SMILES:
n1cc2cccc(c2cc1)B(O)O.Cl
Canonical SMILES:
OB(c1cccc2c1ccnc2)O.Cl
InChI:
InChI=1S/C9H8BNO2.ClH/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9;/h1-6,12-13H;1H
InChIKey:
BCHKZJGKVPKAJO-UHFFFAOYSA-N

Cite this record

CBID:92658 http://www.chembase.cn/molecule-92658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(isoquinolin-5-yl)boronic acid hydrochloride
IUPAC Traditional name
isoquinolin-5-ylboronic acid hydrochloride
Synonyms
Isoquinoline-5-boronic acid hydrochloride 97%
Isoquinoline-5-boronic acid hydrochloride
异喹啉-5-硼酸盐酸盐
CAS Number
371766-08-4
MDL Number
MFCD08235064
MFCD03839356
PubChem SID
162079356
PubChem CID
44119819

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119819 external link

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
204-206°C expand Show data source
204-206°C expand Show data source
Storage Warning
Irritant/Keep Cold 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
26-37-60 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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