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128676-84-6 molecular structure
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(2-chloroquinolin-3-yl)boronic acid

ChemBase ID: 64296
Molecular Formular: C9H7BClNO2
Molecular Mass: 207.42138
Monoisotopic Mass: 207.02583655
SMILES and InChIs

SMILES:
c1(c(nc2c(c1)cccc2)Cl)B(O)O
Canonical SMILES:
OB(c1cc2ccccc2nc1Cl)O
InChI:
InChI=1S/C9H7BClNO2/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h1-5,13-14H
InChIKey:
JAQXYUOPSOXQCG-UHFFFAOYSA-N

Cite this record

CBID:64296 http://www.chembase.cn/molecule-64296.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloroquinolin-3-yl)boronic acid
IUPAC Traditional name
2-chloroquinolin-3-ylboronic acid
Synonyms
(2-chloro-3-quinolinyl)boronic acid
3-Borono-2-chloroquinoline
(2-Chloro-3-quinolinyl)boronic acid
2-Chloroquinoline-3-boronic acid
2-Chloroquinolin-3-ylboronic acid
2-Chloro-3-quinolineboronic acid
2-Chloroquinoline-3-boronic acid
2-Chloroquinoline-3-boronic acid
2-氯喹啉-3-硼酸
2-氯-3-喹啉硼酸
2-氯喹啉-3-硼酸
CAS Number
128676-84-6
MDL Number
MFCD01114675
PubChem SID
162030035
PubChem CID
4198643

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.145671  H Acceptors
H Donor LogD (pH = 5.5) 2.6169238 
LogD (pH = 7.4) 2.5464947  Log P 2.6179 
Molar Refractivity 50.3909 cm3 Polarizability 22.084843 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
Storage Warning
IRRITANT expand Show data source
Irritant 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 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
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H7BClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 696684 external link
Application
May contain varying amounts of anhydride
Reactant for:
• Preparation of pyrazolopyrimidinamine derivatives as inhibitors of tyrosine and phosphinositide kinase1
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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