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877303-84-9 molecular structure
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(2R,5R)-5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one

ChemBase ID: 140402
Molecular Formular: C16H18N2O2
Molecular Mass: 270.32632
Monoisotopic Mass: 270.13682783
SMILES and InChIs

SMILES:
Cc1ccc(o1)[C@@H]1N[C@@H](C(=O)N1C)Cc1ccccc1
Canonical SMILES:
Cc1ccc(o1)[C@@H]1N[C@@H](C(=O)N1C)Cc1ccccc1
InChI:
InChI=1S/C16H18N2O2/c1-11-8-9-14(20-11)15-17-13(16(19)18(15)2)10-12-6-4-3-5-7-12/h3-9,13,15,17H,10H2,1-2H3/t13-,15-/m1/s1
InChIKey:
IQIMPHPFMHVWBZ-UKRRQHHQSA-N

Cite this record

CBID:140402 http://www.chembase.cn/molecule-140402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,5R)-5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one
IUPAC Traditional name
(2R,5R)-5-benzyl-3-methyl-2-(5-methylfuran-2-yl)imidazolidin-4-one
Synonyms
(2R,5R)-(+)-5-Benzyl-3-methyl-2-(5-methyl-2-furyl)-4-imidazolidinone
(2R,5R)-(+)-5-苄基-3-甲基-2-(5-甲基-2-呋喃基)-4-咪唑烷酮
CAS Number
877303-84-9
MDL Number
MFCD08457654
PubChem SID
24885004
162234646
PubChem CID
16218215

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
668842 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218215 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.281614  LogD (pH = 7.4) 2.2891424 
Log P 2.2892392  Molar Refractivity 76.4283 cm3
Polarizability 29.758656 Å3 Polar Surface Area 45.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
n20/D 1.5598 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
Safety Statements
26-36-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C16H18N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 668842 external link
Application
Highly selective organocatalyst for the Diels-Alder reaction with simple α,β-unsaturated ketones.1
Packaging
1 g in glass bottle
100, 250, 500 mg in glass bottle
Legal Information
U.S. Pat. 6,369,243 and related patents apply. For research purposes only.
Protocols & Applications
Metal-free Asymmetric Catalysis using Macmillan Imidazolidinone Organocatalysts

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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