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140-98-7 molecular structure
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butyl 4-(carbamoylamino)-4-oxobut-2-enoate

ChemBase ID: 107300
Molecular Formular: C9H14N2O4
Molecular Mass: 214.21846
Monoisotopic Mass: 214.09535694
SMILES and InChIs

SMILES:
CCCCOC(=O)/C=C/C(=O)NC(=O)N
Canonical SMILES:
CCCCOC(=O)/C=C/C(=O)NC(=O)N
InChI:
InChI=1S/C9H14N2O4/c1-2-3-6-15-8(13)5-4-7(12)11-9(10)14/h4-5H,2-3,6H2,1H3,(H3,10,11,12,14)
InChIKey:
PMRRCSZAUHOZGW-UHFFFAOYSA-N

Cite this record

CBID:107300 http://www.chembase.cn/molecule-107300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butyl 4-(carbamoylamino)-4-oxobut-2-enoate
IUPAC Traditional name
butyl 4-(carbamoylamino)-4-oxobut-2-enoate
Synonyms
BUTYL MALEURATE
CAS Number
140-98-7
PubChem SID
162093233
PubChem CID
6105191

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05203273 external link Add to cart Please log in.
Data Source Data ID
PubChem 6105191 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.861221  H Acceptors
H Donor LogD (pH = 5.5) 0.51033205 
LogD (pH = 7.4) 0.5103174  Log P 0.5103322 
Molar Refractivity 53.3145 cm3 Polarizability 20.362389 Å3
Polar Surface Area 98.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05203273 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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