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Home> Hot Product Listed M   > MOLPORT-000-788-014
185057-50-5 structure

MOLPORT-000-788-014

Iupac Name:benzyl 3-aminopyrrolidine-1-carboxylate
CAS No.:185057-50-5
Molecular Weight:220.272
Molecular Formula:C7H3CL2N3S (isomer)
Names and Identifiers
Synonyms

(4e)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-[3-(pentyloxy)phenyl]pyrrolidine-2,3-dione AKOS005511262 c32h29fn2o5s STK588736 STOCK7S-03783

Inchi
InChI=1S/C12H16N2O2/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2
InChkey
FPXJNSKAXZNWMQ-UHFFFAOYSA-N
Canonical Smiles
C1CN(CC1N)C(=O)OCC2=CC=CC=C2
Properties
Vapour
4.04E-05mmHg at 25°C
Refractive Index
1.571
Safety and Handling
Risk Statements
22
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 185057-50-5 EC: MOLPORT-000-788-014 ·ECHA C&L Inventory for CAS: CAS: 185057-50-5 EC: MOLPORT-000-788-014
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:220.272g/mol
  • Molecular Formula:C7H3CL2N3S
  • Compound Is Canonicalized:True
  • Exact Mass:220.121
  • Monoisotopic Mass:220.121
  • Complexity:239
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:55.6A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCjhmAYwCINABACI AiBCGAACAAAgAAAIiIAICIgIZiKA8RicMAAk1gGIqAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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