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Home> Hot Product Listed T   > T6579712
205652-50-2 structure

T6579712

Iupac Name:(5S,6R)-5,6-dihydroxy-4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
CAS No.:205652-50-2
Molecular Weight:197.20782
Molecular Formula:C11H15N3O3 (isomer)
Names and Identifiers
Synonyms

2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-n-{1-[2-(propan-2-yloxy)phenyl]ethyl}acetamide MCULE-8058034612 MOLPORT-009-557-751 Z453621926

Inchi
InChI=1/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/p-1/t8-,9+/m0/s1
Canonical Smiles
CC(C)C1=CC=C(C(C1O)O)C(=O)[O-]
Isomers Smiles
CC(C)C1=CC=C([C@H]([C@H]1O)O)C(=O)[O-]
Properties
Vapour
0mmHg at 25°C
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
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:197.20782g/mol
  • Molecular Formula:C11H15N3O3
  • Exact Mass:197.081384
  • Monoisotopic Mass:197.081384
  • Complexity:296
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:80.6
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:2
  • 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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