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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals  /  Others  /  Laboratory Chemicals
methyl 3-[c-methyl-n-(4,4,4-trifluorobutoxy)carbonimidoyl]benzoate structure
methyl 3-[c-methyl-n-(4,4,4-trifluorobutoxy)carbonimidoyl]benzoate structure

methyl 3-[c-methyl-n-(4,4,4-trifluorobutoxy)carbonimidoyl]benzoate

Iupac Name:N-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CAS No.:681136-29-8
Molecular Weight:365.455
1. Names and Identifiers
1.1 Name
methyl 3-[c-methyl-n-(4,4,4-trifluorobutoxy)carbonimidoyl]benzoate
1.2 Synonyms

DTXSID20703985 methyl 3-[n-(4,4,4-trifluorobutoxy)ethanimidoyl]benzoate

1.3 CAS No.
681136-29-8
1.4 CID
2809273
1.5 Molecular Formula
C15H11BrO2 (isomer)
1.6 Inchi
InChI=1S/C19H19N5OS/c25-18(20-16-9-5-2-6-10-16)23-11-13-24(14-12-23)19-21-17(22-26-19)15-7-3-1-4-8-15/h1-10H,11-14H2,(H,20,25)
1.7 InChkey
BHBOSTKQCZEAJM-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CN(CCN1C2=NC(=NS2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
1.9 Isomers Smiles
C1CN(CCN1C2=NC(=NS2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
2. Properties
3.1 Precise Quality
365.13100
3.1 PSA
89.60000
3.1 logP
3.63510
3. Safety and Handling
4.1 WGK Germany
1
4. 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

5. Computational chemical data
  • Molecular Weight:365.455g/mol
  • Molecular Formula:C15H11BrO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.5
  • Exact Mass:365.13103142
  • Monoisotopic Mass:365.13103142
  • Complexity:459
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:89.6
  • Heavy Atom Count:26
  • 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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