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175204-91-8 molecular structure
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methyl 4,7-dibromo-3-methoxynaphthalene-2-carboxylate

ChemBase ID: 84546
Molecular Formular: C13H10Br2O3
Molecular Mass: 374.0247
Monoisotopic Mass: 371.89966818
SMILES and InChIs

SMILES:
O=C(c1cc2c(ccc(c2)Br)c(c1OC)Br)OC
Canonical SMILES:
COC(=O)c1cc2cc(Br)ccc2c(c1OC)Br
InChI:
InChI=1S/C13H10Br2O3/c1-17-12-10(13(16)18-2)6-7-5-8(14)3-4-9(7)11(12)15/h3-6H,1-2H3
InChIKey:
HOLPDXPBBBQZLM-UHFFFAOYSA-N

Cite this record

CBID:84546 http://www.chembase.cn/molecule-84546.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4,7-dibromo-3-methoxynaphthalene-2-carboxylate
IUPAC Traditional name
methyl 4,7-dibromo-3-methoxynaphthalene-2-carboxylate
Synonyms
methyl 4,7-dibromo-3-methoxy-2-naphthoate
CAS Number
175204-91-8
MDL Number
MFCD00173895
PubChem SID
162071662
PubChem CID
2782192

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782192 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3460336  LogD (pH = 7.4) 4.3460336 
Log P 4.3460336  Molar Refractivity 76.2423 cm3
Polarizability 30.449104 Å3 Polar Surface Area 35.53 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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