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555-59-9 molecular structure
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(2Z)-3-(phenylcarbamoyl)prop-2-enoic acid

ChemBase ID: 296064
Molecular Formular: C10H9NO3
Molecular Mass: 191.18336
Monoisotopic Mass: 191.05824315
SMILES and InChIs

SMILES:
c1ccc(cc1)NC(=O)/C=C\C(=O)O
Canonical SMILES:
O=C(Nc1ccccc1)/C=C\C(=O)O
InChI:
InChI=1S/C10H9NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)/b7-6-
InChIKey:
WHZLCOICKHIPRL-SREVYHEPSA-N

Cite this record

CBID:296064 http://www.chembase.cn/molecule-296064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-3-(phenylcarbamoyl)prop-2-enoic acid
IUPAC Traditional name
(2Z)-3-(phenylcarbamoyl)prop-2-enoic acid
Synonyms
4-Oxo-4-phenylamino-2-butenoic acid
N-Phenylmaleamic acid
N-苯基马来酸
CAS Number
555-59-9
EC Number
209-102-1
MDL Number
MFCD00064075
PubChem SID
180681595
PubChem CID
1550938

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 1550938 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3661554  H Acceptors
H Donor LogD (pH = 5.5) -0.72651833 
LogD (pH = 7.4) -2.0178378  Log P 1.3933876 
Molar Refractivity 52.8843 cm3 Polarizability 19.185019 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
176-178°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 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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