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Home> Hot Product Listed 1   > 1-BENZYL-3-(ETHOXYCARBONYL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID
105454-04-4 structure

1-BENZYL-3-(ETHOXYCARBONYL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID

CAS No.:105454-04-4
Molecular Weight:853.918
Molecular Formula:C18H21NO3S (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
InChkey
RCINICONZNJXQF-LYTKHFMESA-N
Canonical Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
Isomers Smiles
CC1=C2[C@H](C(=O)[C@@]3([C@@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C
[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=
CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
Properties
Density
1.077
Melting Point
168-170?C
Vapour
0mmHg at 25°C
Refractive Index
1.637
HS Code
29329990
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H340 May cause genetic defects

H372 Causes damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P314 Get medical advice/attention if you feel unwell.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:853.918g/mol
  • Molecular Formula:C18H21NO3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.5
  • Exact Mass:853.331
  • Monoisotopic Mass:853.331
  • Complexity:1790
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:221A^2
  • Heavy Atom Count:62
  • Defined Atom Stereocenter Count:11
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB+PAAAAAAAAAAAAAAAAABIAAAAAAAwYMGCAAAaIACBUAAAHgAQCAAAD3zhmAYyCILABgCI AqHSGAKCAAAkAAAIiIFIDMgLNj6AtR2GcQhn9gGbqYfa7PzPgAAAAAAAAABCAAYQADCAAAAAAAAA AA==
 
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