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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Organic Intermediates  /  Pharmaceuticals and Biochemicals  /  Other Chemicals
MCULE-7128116070 structure
MCULE-7128116070 structure

MCULE-7128116070

CAS No.:15077-57-3
Molecular Weight:426.4848
1. Names and Identifiers
1.1 Name
MCULE-7128116070
1.2 Synonyms

2-(4-chlorophenyl)-2-ethyl-n-(3-methanesulfonylpropyl)butanamide MOLPORT-020-145-586 Z1030300414 ZINC69351023

1.3 CAS No.
15077-57-3
1.4 Molecular Formula
C14H12N2O3 (isomer)
1.5 Inchi
InChI=1/2C9H7NO.K.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;;1-5(2,3)4/h2*1-6,11H;;(H2,1,2,3,4)/q;;+1;/p-1
1.6 InChkey
InChIKey=OUEXRLFTJUPOMJ-UHFFFAOYSA-N
1.7 Canonical Smiles
[K+].OS(=O)(=O)[O-].OC1C2=C(C=CC=N2)C=CC=1.OC1C2=C(C=CC=N2)C=CC=1
1.8 Isomers Smiles
[K].O=S(=O)(O)O.OC=1C=CC=C2C=CC=NC12
2. Properties
3.1 Vapour pressure
0.00508mmHg at 25°C
3.1 Precise Quality
280.97600
3.1 PSA
118.93000
3.1 logP
2.02580
3. Safety and Handling
4.1 Risk Statements
22-35
4.1 Safety Statements
26-36/37/39-45
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:426.4848g/mol
  • Molecular Formula:C14H12N2O3
  • Exact Mass:426.028789
  • Monoisotopic Mass:426.028789
  • Complexity:231
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:152
  • Heavy Atom Count:28
  • 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:4
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