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Home> Encyclopedia > Hot Product Listed 1   > 1-Piperidinecarboxylicacid, 2-(2-cyanoacetyl)-, 1,1-dimethylethyl ester
887592-68-9 structure

1-Piperidinecarboxylicacid, 2-(2-cyanoacetyl)-, 1,1-dimethylethyl ester

Iupac Name:tert-butyl 2-(2-cyanoacetyl)piperidine-1-carboxylate
CAS No.:887592-68-9
Molecular Weight:252.314
Molecular Formula:C13H20N2O3 (isomer)
Names and Identifiers
Synonyms

1-Piperidinecarboxylicacid, 2-(cyanoacetyl)-, 1,1-dimethylethyl ester (9CI) 2-(2-cyano-acetyl)-piperidine-1-carboxylic acid te 2-(2-cyano-acetyl)-piperidine-1-carboxylic acid tert-butyl ester 2-(2-cyanoacetyl)piperidine-1-carboxylic acid tert-butyl ester AK135249 AKOS016845892 AX8061264 CTK5G1753 DTXSID70694975 KB-162381 MOLPORT-027-950-804 SC-45505 SCHEMBL17822384 tert-butyl 2-(2-cyanoacetyl)piperidine-1-carboxylate tert-butyl 2-(cyanoacetyl)piperidine-1-carboxylate

Inchi
InChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-9-5-4-6-10(15)11(16)7-8-14/h10H,4-7,9H2,1-3H3
InChkey
AFOBTHPZYTZXOH-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)OC(=O)N1CCCCC1C(=O)CC#N
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:252.314g/mol
  • Molecular Formula:C13H20N2O3
  • Compound Is Canonicalized:True
  • Exact Mass:252.147
  • Monoisotopic Mass:252.147
  • Complexity:375
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:70.4A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAAAAAADGzBgAQCCAMABAAY BIAQGAAAAAAAAAAAAAGIAAAAgBIAgCAMAAAABgCAAAkYiIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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