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

3D Mol Similar

(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

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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

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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：C_₄₁H_₂₇N_₇
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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