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119686-34-9 molecular structure
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6-bromo-8-methoxy-2-oxo-2H-chromene-3-carboxylic acid

ChemBase ID: 101896
Molecular Formular: C11H7BrO5
Molecular Mass: 299.07428
Monoisotopic Mass: 297.94768532
SMILES and InChIs

SMILES:
c1(c(=O)oc2c(c1)cc(cc2OC)Br)C(=O)O
Canonical SMILES:
COc1cc(Br)cc2c1oc(=O)c(c2)C(=O)O
InChI:
InChI=1S/C11H7BrO5/c1-16-8-4-6(12)2-5-3-7(10(13)14)11(15)17-9(5)8/h2-4H,1H3,(H,13,14)
InChIKey:
QRPXOSMJCGZWDQ-UHFFFAOYSA-N

Cite this record

CBID:101896 http://www.chembase.cn/molecule-101896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-8-methoxy-2-oxo-2H-chromene-3-carboxylic acid
IUPAC Traditional name
6-bromo-8-methoxy-2-oxochromene-3-carboxylic acid
Synonyms
6-bromo-8-methoxy-2-oxo-2H-chromene-3-carboxylic acid
CAS Number
119686-34-9
MDL Number
MFCD01764559
PubChem SID
162089196
PubChem CID
2728276

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2728276 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.28166  H Acceptors
H Donor LogD (pH = 5.5) -1.0641671 
LogD (pH = 7.4) -1.5367365  Log P 1.9816841 
Molar Refractivity 61.7089 cm3 Polarizability 23.655552 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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