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Home> Encyclopedia > Hot Product Listed 2   > 2,4(1H,3H)-Pyrimidinedione,5-[(acetyloxy)methyl]-
32634-68-7 structure

2,4(1H,3H)-Pyrimidinedione,5-[(acetyloxy)methyl]-

Iupac Name:(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
CAS No.:32634-68-7
Molecular Weight:386.35
Molecular Formula:C10H7NO2 (isomer)
Names and Identifiers
Synonyms

(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl acetate 5-(hydroxymethyl)-uracil acetate AK394725 AKOS006277307 DTXSID90618476 HE074451 SCHEMBL2028863 Uracil,5-(hydroxymethyl)-, acetate (6CI) ZINC2573358

Inchi
InChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1
InChkey
CMIBUZBMZCBCAT-HOTGVXAUSA-N
Canonical Smiles
CC1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O
Properties
Density
1.592
Melting Point
169-171 °C(lit.)
Refractive Index
139 ° (C=1, EtOH)
Flash Point
144.143 °C
Alpha
136 o (C=1, ETOH)
HS Code
29181300
Safety and Handling
Risk Statements
36/37/38
Safety Statements
22-24/25-36/37-26
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

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:386.35g/mol
  • Molecular Formula:C10H7NO2
  • Compound Is Canonicalized:True
  • Exact Mass:386.1
  • Monoisotopic Mass:386.1
  • Complexity:533
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:127A^2
  • Heavy Atom Count:28
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyCIAABgCI AiDSCAICAAAkAAAIiAFACMgJJjaANRyCcQAl4AELqYfLyDCOQAAAAAAAAACAAAAAAAAAAAAAAAAA AA==
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