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Home> Encyclopedia >   /  Water Treatment Chemicals  /  Chlorate  /  Chloride  /  Other Inorganic Chemicals  /  Organic Intermediate
(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:calcium;dihypochlorite
CAS No.:7778-54-3
Molecular Weight:142.9828
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.
7778-54-3
1.4 CID
24504
1.5 Molecular Formula
C41H27N7 (isomer)
1.6 Inchi
InChI=1S/Ca.2ClO/c;2*1-2/q+2;2*-1
1.7 InChkey
ZKQDCIXGCQPQNV-UHFFFAOYSA-N
1.8 Canonical Smiles
[O-]Cl.[O-]Cl.[Ca+2]
1.9 Isomers Smiles
[O-]Cl.[O-]Cl.[Ca+2]
2. Properties
3.1 Melting point
100℃
3.1 Refractive index
1.545 (20 C)
3.1 Precise Quality
141.89000
3.1 PSA
18.46000
3.1 logP
1.24220
3.1 pKa
14.58±0.23(Predicted)
3. Safety and Handling
4.1 Symbol
GHS03, GHS05, GHS07, GHS09
4.1 Signal Word
Danger
4.1 Risk Statements
R22;R31;R34;R50;R8
4.1 Safety Statements
S26;S36/37/39;S45;S61
4.1 Packing Group
II
4.1 Hazard Class
5.1
4.1 Hazard Declaration
H272-H302-H314-H400
4.1 RIDADR
UN 2880/1748/2208
4.1 Caution Statement
P220-P273-P280-P305 + P351 + P338-P310
4.1 WGK Germany
2
4.1 RTECS
NH3485000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Oxidizing solids, Category 2

Acute toxicity - Oral, Category 4

Skin corrosion, Category 1B

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H272 May intensify fire; oxidizer

H302 Harmful if swallowed

H314 Causes severe skin burns and eye damage

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P220 Keep away from clothing and other combustible materials.

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

P264 Wash ... thoroughly after handling.

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

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

P273 Avoid release to the environment.

Response

P370+P378 In case of fire: Use ... to extinguish.

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

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

P391 Collect spillage.

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:142.9828g/mol
  • Molecular Formula:C41H27N7
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:141.8901255
  • Monoisotopic Mass:141.8901255
  • Complexity:2
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:46.1
  • Heavy Atom Count:5
  • 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:3
7. Question & Answer
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