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Home> Hot Product Listed F   > F3398-4530
1119455-01-4 structure

F3398-4530

Iupac Name:methyl 4-amino-5-ethylsulfanyl-2-methoxybenzoate
CAS No.:1119455-01-4
Molecular Weight:241.305
Molecular Formula:C15H23NO3 (isomer)
Names and Identifiers
Synonyms

(3-((4-(3-chlorophenyl)piperazin-1-yl)sulfonyl)thiophen-2-yl)(3,5-dimethyl-1h-pyrazol-1-yl)methanone (3-{[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl}thiophen-2-yl)(3,5-dimethyl-1h-pyrazol-1-yl)methanone 1-(3-chlorophenyl)-4-({2-[(3,5-dimethyl-1h-pyrazol-1-yl)carbonyl]-3-thienyl}sulfonyl)piperazine 1-(3-chlorophenyl)-4-[2-(3,5-dimethylpyrazole-1-carbonyl)thiophen-3-ylsulfonyl]piperazine 1-(3-chlorophenyl)-4-{[2-(3,5-dimethyl-1h-pyrazole-1-carbonyl)thiophen-3-yl]sulfonyl}piperazine AKOS005740447 BBL000901 BG01456983 BS-9076 H5817 HMS3436L01 HTS003705 KS-00003JYJ MCULE-9887880188 mfcd16639690 MOLPORT-009-709-060 STL112331 ZINC35462689

Inchi
InChI=1S/C11H15NO3S/c1-4-16-10-5-7(11(13)15-3)9(14-2)6-8(10)12/h5-6H,4,12H2,1-3H3
InChkey
NLBWZSGIHPCZBG-UHFFFAOYSA-N
Canonical Smiles
CCSC1=C(C=C(C(=C1)C(=O)OC)OC)N
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:241.305g/mol
  • Molecular Formula:C15H23NO3
  • Compound Is Canonicalized:True
  • Exact Mass:241.077
  • Monoisotopic Mass:241.077
  • Complexity:237
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:86.8A^2
  • Heavy Atom Count:16
  • 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: AAADccByMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAADAyF2AKyz4BABAiI AiTSSACCCAAkKhAAiB0GbMgMJzaktJuAMWBn8Bko6YeY2SGeCIAAggAIAQARAAEEABACAAAAAAAA AA==
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