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204782-96-7 molecular structure
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8-bromoquinoline-5-carboxylic acid

ChemBase ID: 52796
Molecular Formular: C10H6BrNO2
Molecular Mass: 252.06414
Monoisotopic Mass: 250.95819044
SMILES and InChIs

SMILES:
c1cc(c2c(c1C(=O)O)cccn2)Br
Canonical SMILES:
OC(=O)c1ccc(c2c1cccn2)Br
InChI:
InChI=1S/C10H6BrNO2/c11-8-4-3-7(10(13)14)6-2-1-5-12-9(6)8/h1-5H,(H,13,14)
InChIKey:
PPJDILQBGRMTFE-UHFFFAOYSA-N

Cite this record

CBID:52796 http://www.chembase.cn/molecule-52796.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-bromoquinoline-5-carboxylic acid
IUPAC Traditional name
8-bromoquinoline-5-carboxylic acid
Synonyms
8-Bromo-5-quinolinecaroxylic acid
8-Bromoquinoline-5-carboxylic acid
CAS Number
204782-96-7
MDL Number
MFCD12963555
PubChem SID
162057559
PubChem CID
11021363

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5904596  H Acceptors
H Donor LogD (pH = 5.5) 0.651159 
LogD (pH = 7.4) -0.7896433  Log P 2.557236 
Molar Refractivity 54.8583 cm3 Polarizability 22.055855 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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