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67093-75-8 molecular structure
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methyl 4-(3-oxobutanamido)benzoate

ChemBase ID: 39678
Molecular Formular: C12H13NO4
Molecular Mass: 235.23592
Monoisotopic Mass: 235.0844579
SMILES and InChIs

SMILES:
C(=O)(CC(=O)C)Nc1ccc(C(=O)OC)cc1
Canonical SMILES:
COC(=O)c1ccc(cc1)NC(=O)CC(=O)C
InChI:
InChI=1S/C12H13NO4/c1-8(14)7-11(15)13-10-5-3-9(4-6-10)12(16)17-2/h3-6H,7H2,1-2H3,(H,13,15)
InChIKey:
RRXPQXHSMOPJLH-UHFFFAOYSA-N

Cite this record

CBID:39678 http://www.chembase.cn/molecule-39678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(3-oxobutanamido)benzoate
IUPAC Traditional name
methyl 4-(3-oxobutanamido)benzoate
Synonyms
Methyl 4-(acetoacetylamino)benzenecarboxylate
CAS Number
67093-75-8
MDL Number
MFCD00231303
PubChem SID
161002985
PubChem CID
737263

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737263 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.5901985  H Acceptors
H Donor LogD (pH = 5.5) 1.4362836 
LogD (pH = 7.4) 1.4360071  Log P 1.4362872 
Molar Refractivity 62.8415 cm3 Polarizability 23.42869 Å3
Polar Surface Area 72.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122 - 124 °C expand Show data source
122-124°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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