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4433-79-8 molecular structure
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N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide

ChemBase ID: 107464
Molecular Formular: C12H14ClNO4
Molecular Mass: 271.69686
Monoisotopic Mass: 271.06113561
SMILES and InChIs

SMILES:
COc1cc(Cl)c(OC)cc1NC(=O)CC(=O)C
Canonical SMILES:
COc1cc(Cl)c(cc1NC(=O)CC(=O)C)OC
InChI:
InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)
InChIKey:
MOUVJGIRLPZEES-UHFFFAOYSA-N

Cite this record

CBID:107464 http://www.chembase.cn/molecule-107464.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide
IUPAC Traditional name
N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide
Synonyms
ACETOACET-2,5-DIMETHOXY-4-CHLOROANILIDE
N-(4-Chloro-2,5-diMethoxyphenyl)-3-oxobutanaMide
CAS Number
4433-79-8
PubChem SID
162094566
PubChem CID
78170

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 78170 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.370494  H Acceptors
H Donor LogD (pH = 5.5) 1.7215065 
LogD (pH = 7.4) 1.7210485  Log P 1.7215123 
Molar Refractivity 68.5474 cm3 Polarizability 25.983828 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05203828 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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