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Methyl 3-methoxy-α-2-propen-1-ylbenzeneacetate structure
Methyl 3-methoxy-α-2-propen-1-ylbenzeneacetate structure

Methyl 3-methoxy-α-2-propen-1-ylbenzeneacetate

Iupac Name:N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CAS No.:1421227-53-3
Molecular Weight:568.601
1. Names and Identifiers
1.1 Name
Methyl 3-methoxy-α-2-propen-1-ylbenzeneacetate
1.2 Synonyms

Benzeneacetic acid, 3-methoxy-α-2-propen-1-yl-, methyl ester Benzeneacetic acid, 3-methoxy-α-2-propenyl-, methyl ester

1.3 CAS No.
1421227-53-3
1.4 CID
71566751
1.5 Molecular Formula
C14H12BrClO (isomer)
1.6 Inchi
InChI=1S/C29H31F3N6O3/c1-37-10-12-38(13-11-37)17-21-6-7-22(15-24(21)29(30,31)32)35-26(39)14-19-2-8-23(9-3-19)41-27-16-25(33-18-34-27)36-28(40)20-4-5-20/h2-3,6-9,15-16,18,20H,4-5,10-14,17H2,1H3,(H,35,39)(H,33,34,36,40)
1.7 InChkey
FTODTDQFHDJWIQ-UHFFFAOYSA-N
1.8 Canonical Smiles
CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)CC3=CC=C(C=C3)OC4=NC=NC(=C4)NC(=O)C5CC5)C(F)(F)F
1.9 Isomers Smiles
CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)CC3=CC=C(C=C3)OC4=NC=NC(=C4)NC(=O)C5CC5)C(F)(F)F
2. Safety and Handling
3.1 WGK Germany
3
3. 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

4. Computational chemical data
  • Molecular Weight:568.601g/mol
  • Molecular Formula:C14H12BrClO
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.3
  • Exact Mass:568.24097336
  • Monoisotopic Mass:568.24097336
  • Complexity:874
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:99.7
  • Heavy Atom Count:41
  • Defined Atom Stereocenter Count:0
  • 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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