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745784-10-5 molecular structure
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(2-fluoroquinolin-3-yl)boronic acid

ChemBase ID: 93798
Molecular Formular: C9H7BFNO2
Molecular Mass: 190.9667832
Monoisotopic Mass: 191.05538709
SMILES and InChIs

SMILES:
n1c(c(cc2ccccc12)B(O)O)F
Canonical SMILES:
OB(c1cc2ccccc2nc1F)O
InChI:
InChI=1S/C9H7BFNO2/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h1-5,13-14H
InChIKey:
SAUJOURLTDSVOK-UHFFFAOYSA-N

Cite this record

CBID:93798 http://www.chembase.cn/molecule-93798.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-fluoroquinolin-3-yl)boronic acid
IUPAC Traditional name
2-fluoroquinolin-3-ylboronic acid
Synonyms
3-Borono-2-fluoroquinoline
2-Fluoroquinoline-3-boronic acid 97%
2-FLUOROQUINOLINE-3-BORONIC ACID
2-Fluoroquinoline-3-boronic acid
(2-Fluoroquinolin-3-yl)boronic acid
2-氟喹啉-3-硼酸
CAS Number
745784-10-5
MDL Number
MFCD05664131
PubChem SID
162080464
PubChem CID
2783271

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9108562  H Acceptors
H Donor LogD (pH = 5.5) 2.3242261 
LogD (pH = 7.4) 2.209609  Log P 2.3259 
Molar Refractivity 45.7559 cm3 Polarizability 19.801382 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
89-94°C expand Show data source
89-94°C expand Show data source
Storage Warning
Irritant/Air Sensitive/Store under Argon/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 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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