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(R,S,S,S)-Orlistat Tetradecyl Ester structure
(R,S,S,S)-Orlistat Tetradecyl Ester structure

(R,S,S,S)-Orlistat Tetradecyl Ester

Iupac Name:[2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate
CAS No.:104227-87-4
Molecular Weight:321.337
1. Names and Identifiers
1.1 Name
(R,S,S,S)-Orlistat Tetradecyl Ester
1.2 Synonyms

D-Leucine, N-formyl-, (1S)-1-[[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]methyl]tetradecyl ester

1.3 CAS No.
104227-87-4
1.4 CID
3324
1.5 Molecular Formula
C41H27N7 (isomer)
1.6 Inchi
InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)
1.7 InChkey
GGXKWVWZWMLJEH-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C
1.9 Isomers Smiles
CC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C
2. Properties
3.1 Melting point
102-104°C
3.1 Refractive index
1.628
3.1 Vapour pressure
3.73E-12mmHg at 25°C
3.1 Precise Quality
321.14400
3.1 PSA
122.22000
3.1 logP
1.12220
3.1 pKa
14.58±0.23(Predicted)
3. Safety and Handling
4.1 Risk Statements
R20/21/22
4.1 Safety Statements
36/37/39-45-53
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
UB8070000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H319 Causes serious eye irritation

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P201 Obtain special instructions before use.

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

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
(R,S,S,S)-Orlistat Tetradecyl Ester is a by-product in the synthesis Orlistat Tetradecyl Ester (O686520), which is an Orlistat (O686500) impurity. Orlistat is an antiobesity agent. Orlistat is an pancreatic lipase inhibitor.
6. Computational chemical data
  • Molecular Weight:321.337g/mol
  • Molecular Formula:C41H27N7
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:321.14370410
  • Monoisotopic Mass:321.14370410
  • Complexity:404
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:122
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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