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152100-45-3 molecular structure
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[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methyl prop-2-enoate

ChemBase ID: 144711
Molecular Formular: C14H16N2O4
Molecular Mass: 276.28784
Monoisotopic Mass: 276.111007
SMILES and InChIs

SMILES:
C=CC(=O)OC[C@@H]1CCCN1c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
C=CC(=O)OC[C@@H]1CCCN1c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C14H16N2O4/c1-2-14(17)20-10-13-4-3-9-15(13)11-5-7-12(8-6-11)16(18)19/h2,5-8,13H,1,3-4,9-10H2/t13-/m0/s1
InChIKey:
HCVPUFHAWIINEQ-ZDUSSCGKSA-N

Cite this record

CBID:144711 http://www.chembase.cn/molecule-144711.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methyl prop-2-enoate
IUPAC Traditional name
[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]methyl prop-2-enoate
Synonyms
NPP acrylate
[(S)-(-)-1-(4-Nitrophenyl)-2-pyrrolidinemethyl]acrylate
NPP 丙烯酸酯
[(S)-(-)-1-(4-硝基苯基)-2-吡咯烷甲基]丙烯酸酯
CAS Number
152100-45-3
MDL Number
MFCD03427203
PubChem SID
162238923
24879778
PubChem CID
16217174

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
558850 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217174 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.227488  LogD (pH = 7.4) 3.227488 
Log P 3.227488  Molar Refractivity 75.114 cm3
Polarizability 27.892252 Å3 Polar Surface Area 75.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
38-48 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Optical Rotation
[α]20/D -46.0°, c = 1% in methanol expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/37/38-51/53 expand Show data source
Safety Statements
26-28-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335-H411 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338 expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Contains
500 ppm TBC as inhibitor expand Show data source
Empirical Formula (Hill Notation)
C14H16N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 558850 external link
General description
NLO monomer
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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