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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

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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：C_₁₄H_₁₂BrClO
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Safety and Handling

3.1 WGK Germany

4.Computational chemical data

5.Recommended Suppliers