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162104289 molecular structure
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2-bromo-N-(4-chloro-2,3-dimethoxyphenyl)butanamide

ChemBase ID: 72391
Molecular Formular: C12H15BrClNO3
Molecular Mass: 336.6094
Monoisotopic Mass: 334.99238303
SMILES and InChIs

SMILES:
c1(c(c(ccc1NC(=O)C(Br)CC)Cl)OC)OC
Canonical SMILES:
CCC(C(=O)Nc1ccc(c(c1OC)OC)Cl)Br
InChI:
InChI=1S/C12H15BrClNO3/c1-4-7(13)12(16)15-9-6-5-8(14)10(17-2)11(9)18-3/h5-7H,4H2,1-3H3,(H,15,16)
InChIKey:
XHPREJLZVAOINO-UHFFFAOYSA-N

Cite this record

CBID:72391 http://www.chembase.cn/molecule-72391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-(4-chloro-2,3-dimethoxyphenyl)butanamide
IUPAC Traditional name
2-bromo-N-(4-chloro-2,3-dimethoxyphenyl)butanamide
Synonyms
2-Bromo-N-(4-chloro-2,3-dimethoxyphenyl)butanamide
PubChem SID
162104289
PubChem CID
71300031

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 71300031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.849754  H Acceptors
H Donor LogD (pH = 5.5) 3.313784 
LogD (pH = 7.4) 3.3137693  Log P 3.3137841 
Molar Refractivity 75.4068 cm3 Polarizability 28.689268 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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