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373384-17-9 molecular structure
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2-[4-(dihydroxyboranyl)phenyl]quinoline-4-carboxylic acid

ChemBase ID: 7888
Molecular Formular: C16H12BNO4
Molecular Mass: 293.08178
Monoisotopic Mass: 293.08593827
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(cc(n2)c1ccc(cc1)B(O)O)C(=O)O
Canonical SMILES:
OC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)B(O)O
InChI:
InChI=1S/C16H12BNO4/c19-16(20)13-9-15(18-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)17(21)22/h1-9,21-22H,(H,19,20)
InChIKey:
QSHXLXJUIBYXKH-UHFFFAOYSA-N

Cite this record

CBID:7888 http://www.chembase.cn/molecule-7888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(dihydroxyboranyl)phenyl]quinoline-4-carboxylic acid
IUPAC Traditional name
2-[4-(dihydroxyboranyl)phenyl]quinoline-4-carboxylic acid
Synonyms
2-(4-Dihydroxyborane)phenyl-4-carboxyquinoline
4-Carboxy-2-[(4-dihydroxyborane)phenyl]quinoline
2-(4-Boronophenyl)quinoline-4-carboxylic acid
4-(4-Carboxyquinolin-2-yl)benzeneboronic acid
CAS Number
373384-17-9
MDL Number
MFCD01631225
PubChem SID
160971195
PubChem CID
2734340

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734340 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5678558  H Acceptors
H Donor LogD (pH = 5.5) 1.3922927 
LogD (pH = 7.4) -0.14523003  Log P 3.3286 
Molar Refractivity 76.5452 cm3 Polarizability 33.45747 Å3
Polar Surface Area 90.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Store Cold below 4°C expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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