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Home> Hot Product Listed T   > T0508-6185
196109-16-7 structure

T0508-6185

Iupac Name:4-ethenoxybutyl N-[4-[[4-(4-ethenoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CAS No.:196109-16-7
Molecular Weight:482.577
Molecular Formula:C17H11FO4 (isomer)
Names and Identifiers
Synonyms

4-[benzyl(methyl)carbamoyl]methyl 3,5-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate 4-o-[2-[benzyl(methyl)amino]-2-oxoethyl] 3-o,5-o-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate AC1N8UJ2 CHEMBL1712592 HMS3093C22 MCULE-2488811553 MLS002248079 MOLPORT-004-003-013 OPREA1_399115 smr001315560 Z18990896 ZINC102163307

Inchi
InChI=1S/C27H34N2O6/c1-3-32-17-5-7-19-34-26(30)28-24-13-9-22(10-14-24)21-23-11-15-25(16-12-23)29-27(31)35-20-8-6-18-33-4-2/h3-4,9-16H,1-2,5-8,17-21H2,(H,28,30)(H,29,31)
InChkey
JMMWOHABPRLJFX-UHFFFAOYSA-N
Canonical Smiles
C=COCCCCOC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)OCCCCOC=C
Properties
Melting Point
96-100 °C(lit.)
Safety and Handling
Safety Statements
WGK Germany 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

Computational chemical data
  • Molecular Weight:482.577g/mol
  • Molecular Formula:C17H11FO4
  • Compound Is Canonicalized:True
  • Exact Mass:482.242
  • Monoisotopic Mass:482.242
  • Complexity:561
  • Rotatable Bond Count:18
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:95.1A^2
  • Heavy Atom Count:35
  • 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: AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADAihmAIwyILABACI AiRCWACCCAAhAgAIiAAAZIkIICLAkZGMIAhklABIyAdQgMAOCAAAAAAAAAAQAAAAAAAAAAAAAAAA AA==
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