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Home> Hot Product Listed F   > F5094-1981
10512-93-3 structure

F5094-1981

Iupac Name:(4-nitrophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CAS No.:10512-93-3
Molecular Weight:372.377
Molecular Formula:C25H20F2N4O2 (isomer)
Names and Identifiers
Synonyms

AKOS024497207 MCULE-8807388534 MOLPORT-009-725-029 n-(acenaphtho[1,2-d]thiazol-8-yl)-1,4-dimethyl-1h-pyrazole-3-carboxamide ZINC38508384

Inchi
InChI=1S/C19H20N2O6/c1-13(2)17(20-19(23)26-12-14-6-4-3-5-7-14)18(22)27-16-10-8-15(9-11-16)21(24)25/h3-11,13,17H,12H2,1-2H3,(H,20,23)/t17-/m0/s1
InChkey
GLFONBITBIYJPS-KRWDZBQOSA-N
Canonical Smiles
CC(C)C(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OCC2=CC=CC=C2
Isomers Smiles
CC(C)[C@@H](C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OCC2=CC=CC=C2
Properties
Vapour
2.95E-12mmHg at 25°C
Refractive Index
1.571
HS Code
2924299090
Safety and Handling
Safety Statements
WGK Germany 3 F 8
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

Computational chemical data
  • Molecular Weight:372.377g/mol
  • Molecular Formula:C25H20F2N4O2
  • Compound Is Canonicalized:True
  • Exact Mass:372.132
  • Monoisotopic Mass:372.132
  • Complexity:505
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:110A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:1
  • 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: AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADSzhmAYyzoLQRACJ AiTSWwCCCAAgIgAoiIGObIsOJjKEsbuPOiDk1hEY6AewwCAOAEAAAAAAAAAAgAAAAAAAAAAAAAAA AA==
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