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56952-04-6 molecular structure
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methyl (2Z)-3-(dimethylamino)-2-(phenylformamido)prop-2-enoate

ChemBase ID: 40723
Molecular Formular: C13H16N2O3
Molecular Mass: 248.27774
Monoisotopic Mass: 248.11609238
SMILES and InChIs

SMILES:
C(=C\N(C)C)(\NC(=O)c1ccccc1)/C(=O)OC
Canonical SMILES:
COC(=O)/C(=C/N(C)C)/NC(=O)c1ccccc1
InChI:
InChI=1S/C13H16N2O3/c1-15(2)9-11(13(17)18-3)14-12(16)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,16)/b11-9-
InChIKey:
FVLTUIYGIXNEOM-LUAWRHEFSA-N

Cite this record

CBID:40723 http://www.chembase.cn/molecule-40723.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2Z)-3-(dimethylamino)-2-(phenylformamido)prop-2-enoate
IUPAC Traditional name
methyl (2Z)-3-(dimethylamino)-2-(phenylformamido)prop-2-enoate
Synonyms
Methyl 2-(benzoylamino)-3-(dimethylamino)acrylate
CAS Number
56952-04-6
125008-68-6
MDL Number
MFCD00202513
PubChem SID
162045486
PubChem CID
2725009

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2725009 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.107146  H Acceptors
H Donor LogD (pH = 5.5) 0.7508804 
LogD (pH = 7.4) 1.0127827  Log P 1.017392 
Molar Refractivity 69.5042 cm3 Polarizability 25.884184 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
170 - 172 °C expand Show data source
170-172°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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