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MFCD08059565 molecular structure
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methyl 2-bromo-3,4-dihydroxy-5-methoxybenzoate

ChemBase ID: 90086
Molecular Formular: C9H9BrO5
Molecular Mass: 277.06876
Monoisotopic Mass: 275.96333539
SMILES and InChIs

SMILES:
O=C(c1c(c(c(c(c1)OC)O)O)Br)OC
Canonical SMILES:
COC(=O)c1cc(OC)c(c(c1Br)O)O
InChI:
InChI=1S/C9H9BrO5/c1-14-5-3-4(9(13)15-2)6(10)8(12)7(5)11/h3,11-12H,1-2H3
InChIKey:
BKWQKJNQARMXHL-UHFFFAOYSA-N

Cite this record

CBID:90086 http://www.chembase.cn/molecule-90086.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-bromo-3,4-dihydroxy-5-methoxybenzoate
IUPAC Traditional name
methyl 2-bromo-3,4-dihydroxy-5-methoxybenzoate
Synonyms
Methyl 2-bromo-3,4-dihydroxy-5-methoxybenzoate
MDL Number
MFCD08059565
PubChem SID
162076941
PubChem CID
11357878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 11357878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9468145  H Acceptors
H Donor LogD (pH = 5.5) 1.9791375 
LogD (pH = 7.4) 1.8732078  Log P 1.9806736 
Molar Refractivity 56.1311 cm3 Polarizability 21.608885 Å3
Polar Surface Area 75.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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