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Home> Hot Product Listed S   > smr000333336
204255-11-8 structure

smr000333336

Iupac Name:ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid
CAS No.:204255-11-8
Molecular Weight:410.404
Molecular Formula:C15H21NO4 (isomer)
Names and Identifiers
Synonyms

2F-396S AC1MX2DI AC1Q3VY8 AKOS015992359 CHEMBL1301349 HMS2633L16 HMS3363C16 KS-000033M3 MCULE-9985784831 mfcd00140764 MLS000696221 MOLPORT-001-821-254 n,n-dimethyl-6-(1h-pyrazol-1-yl)nicotinamide n,n-dimethyl-6-(1h-pyrazol-1-yl)pyridine-3-carboxamide n,n-dimethyl-6-pyrazol-1-ylpyridine-3-carboxamide OPREA1_265845 SCHEMBL5437049 Z295228322 ZINC3052328

Inchi
InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15+;/m0./s1
InChkey
PGZUMBJQJWIWGJ-ONAKXNSWSA-N
Canonical Smiles
CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC.OP(=O)(O)O
Isomers Smiles
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC.OP(=O)(O)O
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 204255-11-8 EC: smr000333336 ·ECHA C&L Inventory for CAS: CAS: 204255-11-8 EC: smr000333336
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P273 Avoid release to the environment.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:410.404g/mol
  • Molecular Formula:C15H21NO4
  • Compound Is Canonicalized:True
  • Exact Mass:410.182
  • Monoisotopic Mass:410.182
  • Complexity:468
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:168A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7PAIAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCCAADDzhgAYCCALABBCI QiHSGIAAAAAgAAAACIEIAEgCRBIAoQAXEAAGlgCYIYO82SOQAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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