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Home> Hot Product Listed F   > F5461-1123
529-38-4 structure

F5461-1123

Iupac Name:ethyl
(1S,3S,4R,
5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
CAS No.:529-38-4
Molecular Weight:317.37952
Molecular Formula:C10H15NO2S (isomer)
Names and Identifiers
Synonyms

1-(4-((4-cyclopropylthiazol-2-yl)methyl)piperazin-1-yl)butan-1-one AKOS024509200 MCULE-9733045397 MOLPORT-023-199-744 ZINC38890562

Inchi
InChI=1/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1
InChkey
NMPOSNRHZIWLLL-UHFFFAOYSA-N
Canonical Smiles
CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3
Isomers Smiles
CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3
Properties
Melting Point
1090C
Refractive Index
1.562
Safety and Handling
Risk Statements
25-36-20/21/22-11
Safety Statements
45-36/37-16
Transport
UN 2811 6.1/PG 3
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 529-38-4 EC: F5461-1123 ·ECHA C&L Inventory for CAS: CAS: 529-38-4 EC: F5461-1123
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic 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/…

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

Computational chemical data
  • Molecular Weight:317.37952g/mol
  • Molecular Formula:C10H15NO2S
  • XLogP3-AA:2.7
  • Exact Mass:317.162708
  • Monoisotopic Mass:317.162708
  • Complexity:446
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:55.8
  • Heavy Atom Count:23
  • 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
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