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1019016-15-9 molecular structure
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8-bromo-6-fluoro-4-hydroxyquinoline-3-carboxylic acid

ChemBase ID: 291433
Molecular Formular: C10H5BrFNO3
Molecular Mass: 286.0540032
Monoisotopic Mass: 284.94368325
SMILES and InChIs

SMILES:
O=C(c1c(O)c2cc(F)cc(Br)c2nc1)O
Canonical SMILES:
Fc1cc(Br)c2c(c1)c(O)c(cn2)C(=O)O
InChI:
InChI=1S/C10H5BrFNO3/c11-7-2-4(12)1-5-8(7)13-3-6(9(5)14)10(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKey:
LVUZMPYPFCZPIL-UHFFFAOYSA-N

Cite this record

CBID:291433 http://www.chembase.cn/molecule-291433.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-bromo-6-fluoro-4-hydroxyquinoline-3-carboxylic acid
IUPAC Traditional name
8-bromo-6-fluoro-4-hydroxyquinoline-3-carboxylic acid
Synonyms
8-Bromo-6-fluoro-4-hydroxyquinoline-3-carboxylic acid
CAS Number
1019016-15-9
MDL Number
MFCD09861322
PubChem SID
180676964
PubChem CID
3483750

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231269 Please log in.
Data Source Data ID
PubChem 3483750 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4689374  H Acceptors
H Donor LogD (pH = 5.5) 1.024295 
LogD (pH = 7.4) -0.33822024  Log P 3.0463727 
Molar Refractivity 57.0556 cm3 Polarizability 22.571354 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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