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745784-09-2 molecular structure
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(4-chloroquinolin-3-yl)boronic acid

ChemBase ID: 812443
Molecular Formular: C9H7BClNO2
Molecular Mass: 207.42138
Monoisotopic Mass: 207.02583655
SMILES and InChIs

SMILES:
B(O)(O)c1c(c2c(cccc2)nc1)Cl
Canonical SMILES:
OB(c1cnc2c(c1Cl)cccc2)O
InChI:
InChI=1S/C9H7BClNO2/c11-9-6-3-1-2-4-8(6)12-5-7(9)10(13)14/h1-5,13-14H
InChIKey:
RCOYQAVBYWNJAL-UHFFFAOYSA-N

Cite this record

CBID:812443 http://www.chembase.cn/molecule-812443.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chloroquinolin-3-yl)boronic acid
IUPAC Traditional name
4-chloroquinolin-3-ylboronic acid
Synonyms
4-CHLOROQUINOLINE-3-BORONIC ACID
CAS Number
745784-09-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32576 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32576 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 2.2457583  LogD (pH = 7.4) 2.1756818 
Log P 2.2472  Molar Refractivity 49.3296 cm3
Polarizability 22.034 Å3 Polar Surface Area 53.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 8.144986  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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