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Acetamide,2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4,5-dihydro-1,5-diphenyl-1H-pyrazol-3-yl)phenyl]- structure
Acetamide,2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4,5-dihydro-1,5-diphenyl-1H-pyrazol-3-yl)phenyl]- structure

Acetamide,2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4,5-dihydro-1,5-diphenyl-1H-pyrazol-3-yl)phenyl]-

Iupac Name:(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CAS No.:123318-82-1
Molecular Weight:303.678
1. Names and Identifiers
1.1 Name
Acetamide,2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4,5-dihydro-1,5-diphenyl-1H-pyrazol-3-yl)phenyl]-
1.2 CAS No.
123318-82-1
1.3 CID
119182
1.4 Molecular Formula
C14H20N2O2 (isomer)
1.5 Inchi
InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1
1.6 InChkey
WDDPHFBMKLOVOX-AYQXTPAHSA-N
1.7 Canonical Smiles
C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)F)Cl)N
1.8 Isomers Smiles
C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N
2. 3D Conformer
3. Properties
3.1 Melting Point
228-2310C
3.2 Vapour
3.19E-15mmHg at 25°C
3.3 Refractive Index
1.843
4. Safety and Handling
4.1 Risk Statements
25
4.2 Safety Statements
45
4.3 HazardClass
8
4.3 Hazard Note
H300
4.4 Transport
UN 2811 6.1 / PGIII
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:303.678g/mol
  • Molecular Formula:C14H20N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.9
  • Exact Mass:303.053
  • Monoisotopic Mass:303.053
  • Complexity:370
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:119A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:4
  • 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: AAADccBzsQAEAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHwIQCAAACBzhlwYF8L9MFgCg AQZhZACAgC0REKABUCAoVBCBWAJAyEAeRAgPAALDACCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
7. Similar Structures Products
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