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methyl 4-(5-bromo-2-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate structure
methyl 4-(5-bromo-2-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate structure

methyl 4-(5-bromo-2-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Iupac Name:2-[(Z)-octadec-9-enoxy]ethanol
CAS No.:5353-25-3
Molecular Weight:312.5304
1. Names and Identifiers
1.1 Name
methyl 4-(5-bromo-2-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
1.2 Synonyms

330683-58-4 AC1N2VJJ AG-690/34469009 AKOS001465067 AKOS016295995 dwohhywrhymnnz-uhfffaoysa-n MCULE-7737501512 methyl 4-(5-bromo-2-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate methyl 4-(5-bromo-2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1h-pyrimidine-5-carboxylate MOLPORT-000-448-763 OPREA1_654312 ST50068215 Z57240695

1.3 CAS No.
5353-25-3
1.4 CID
5364713
1.5 Molecular Formula
C14H14BRN5O2S2 (isomer)
1.6 Inchi
InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-
1.7 InChkey
KWVPFECTOKLOBL-KTKRTIGZSA-N
1.8 Canonical Smiles
CCCCCCCCC=CCCCCCCCCOCCO
1.9 Isomers Smiles
CCCCCCCC/C=C\CCCCCCCCOCCO
2. 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

3. Computational chemical data
  • Molecular Weight:312.5304g/mol
  • Molecular Formula:C14H14BRN5O2S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:7.3
  • Exact Mass:312.302830514
  • Monoisotopic Mass:312.302830514
  • Complexity:214
  • Rotatable Bond Count:18
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:29.5
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1