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Home> Hot Product Listed S   > SCHEMBL13907317
53363-87-4 structure

SCHEMBL13907317

Iupac Name:N-cyclohexylcyclohexanamine;(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CAS No.:53363-87-4
Molecular Weight:446.632
Molecular Formula:C8H6BRNO3 (isomer)
Names and Identifiers
Synonyms

pyridine, 2,6-dichloro-4-[(methoxymethoxy)methyl]-

Inchi
InChI=1S/C14H19NO4.C12H23N/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17);11-13H,1-10H2/t12-;/m0./s1
InChkey
FOULZFSGIVQTHX-YDALLXLXSA-N
Canonical Smiles
CC(C)CC(C(=O)O)NC(=O)OCC1=CC=CC=C1.C1CCC(CC1)NC2CCCCC2
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 53363-87-4 EC: SCHEMBL13907317 ·ECHA C&L Inventory for CAS: CAS: 53363-87-4 EC: SCHEMBL13907317
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:446.632g/mol
  • Molecular Formula:C8H6BRNO3
  • Compound Is Canonicalized:True
  • Exact Mass:446.314
  • Monoisotopic Mass:446.314
  • Complexity:414
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:87.7A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABAAAAHgAQCAAADSjhmAYyCILABgCI AiDSGAACAAAgAAAIiIGICIkKJjKAsTiMcAAk1gGYqAeYwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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