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313241-30-4 molecular structure
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6-bromo-2-(3-hydroxyphenyl)quinoline-4-carboxylic acid

ChemBase ID: 57028
Molecular Formular: C16H10BrNO3
Molecular Mass: 344.1595
Monoisotopic Mass: 342.98440519
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(cc(n2)c1cccc(c1)O)C(=O)O)Br
Canonical SMILES:
Brc1ccc2c(c1)c(cc(n2)c1cccc(c1)O)C(=O)O
InChI:
InChI=1S/C16H10BrNO3/c17-10-4-5-14-12(7-10)13(16(20)21)8-15(18-14)9-2-1-3-11(19)6-9/h1-8,19H,(H,20,21)
InChIKey:
QYJSYSNGXIKVGZ-UHFFFAOYSA-N

Cite this record

CBID:57028 http://www.chembase.cn/molecule-57028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2-(3-hydroxyphenyl)quinoline-4-carboxylic acid
IUPAC Traditional name
6-bromo-2-(3-hydroxyphenyl)quinoline-4-carboxylic acid
Synonyms
6-Bromo-2-(3-hydroxyphenyl)quinoline-4-carboxylic acid
CAS Number
313241-30-4
MDL Number
MFCD00807722
PubChem SID
162061791
PubChem CID
753137

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 753137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5569198  H Acceptors
H Donor LogD (pH = 5.5) 2.348754 
LogD (pH = 7.4) 0.9262411  Log P 4.2867465 
Molar Refractivity 81.6034 cm3 Polarizability 33.498486 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT 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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