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108087-84-9 molecular structure
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(2Z)-3-[(4-ethoxyphenyl)carbamoyl]prop-2-enoic acid

ChemBase ID: 296004
Molecular Formular: C12H13NO4
Molecular Mass: 235.23592
Monoisotopic Mass: 235.0844579
SMILES and InChIs

SMILES:
CCOc1ccc(cc1)NC(=O)/C=C\C(=O)O
Canonical SMILES:
CCOc1ccc(cc1)NC(=O)/C=C\C(=O)O
InChI:
InChI=1S/C12H13NO4/c1-2-17-10-5-3-9(4-6-10)13-11(14)7-8-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16)/b8-7-
InChIKey:
LMTIUWRMRAZPEN-FPLPWBNLSA-N

Cite this record

CBID:296004 http://www.chembase.cn/molecule-296004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-3-[(4-ethoxyphenyl)carbamoyl]prop-2-enoic acid
IUPAC Traditional name
(2Z)-3-[(4-ethoxyphenyl)carbamoyl]prop-2-enoic acid
Synonyms
4-(4-Ethoxyanilino)-4-oxobut-2-enoic acid
N-(4-Ethoxyphenyl)maleamic acid
N-(4-乙氧苯基)马来酸
CAS Number
108087-84-9
MDL Number
MFCD00020477
PubChem SID
180681535
PubChem CID
1808883

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 1808883 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.920394  H Acceptors
H Donor LogD (pH = 5.5) -0.9420381 
LogD (pH = 7.4) -1.8907895  Log P 1.5925243 
Molar Refractivity 64.0961 cm3 Polarizability 23.559132 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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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