6-Heptenoic acid, 7-[3-(4-fluorophenyl)-2,3-dihydro-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-, methyl ester

Iupac Name：1H-indol-7-ol

CAS No.: 2380-84-9

Molecular Weight：133.15

Modify Date.: 2021-08-10 17:56

1. Names and Identifiers

1.1 Name: 6-Heptenoic acid, 7-[3-(4-fluorophenyl)-2,3-dihydro-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-, methyl ester

2. Properties

3. Safety and Handling

4. MSDS

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H318 Causes serious eye damage
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026
Storage	none
Disposal	P501 Dispose of contents/container to ...

none

5. Computational chemical data

Molecular Weight: 133.15g/mol
Molecular Formula: C_₁₃H_₁₃F_₃N_₂S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 133.052763847
Monoisotopic Mass: 133.052763847
Complexity: 126
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 36
Heavy Atom Count: 10
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
CACTVS Substructure Key Fingerprint: AAADcYByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAzBngQ8xvLJkgCgAzRnRASCgCAxYiAI2aA/bJgKJuLSkZOEcAhk0BHY2AeQ0LAOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==

7. Realated Product Infomation

110388-33-5 6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-, methyl ester

2756441-34-4 6-Heptenoic acid, 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-, 1-methylethyl ester, (6E)-

104750-72-3 5-Heptenoic acid, 6-methyl-4-oxo-, 1-methylethyl ester

167888-44-0 6-Heptenoic acid, 5-hydroxy-3-oxo-7-phenyl-, 1-methylethyl ester, (E)-

194934-97-9 ((R)-(E))-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3-hydroxy-5-oxo-6-heptenoic acid 1,1-dimethylethyl ester

375846-25-6 tert-Butyl (E)-7-[3'-(4''-fluorophenyl)-1'-methylethyl-indol-2'-yl]-3-hydroxy-5-oxo-6-heptenoate

41654-23-3 (E)-3-(1-Methylethyl)-6-oxo-2-heptenoic acid methyl ester

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