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Home> Hot Product Listed S   > SCHEMBL3559063
198828-72-7 structure

SCHEMBL3559063

Iupac Name:N-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CAS No.:198828-72-7
Molecular Weight:552.756
Molecular Formula:C11H15FN2O (isomer)
Names and Identifiers
Synonyms

AK521475 AKOS027449137

Inchi
InChI=1S/C21H25NO5.C12H23N/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)26-14-16-7-5-4-6-8-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24);11-13H,1-10H2/t18-;/m1./s1
InChkey
FDNJRKLIHBJXIR-GMUIIQOCSA-N
Canonical Smiles
CC(C)(C)OC1=CC=C(C=C1)CC(C(=O)O)NC(=O)OCC2=CC=CC=C2.C1CCC(CC1)NC2CCCCC2
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:552.756g/mol
  • Molecular Formula:C11H15FN2O
  • Compound Is Canonicalized:True
  • Exact Mass:552.356
  • Monoisotopic Mass:552.356
  • Complexity:590
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:96.9A^2
  • Heavy Atom Count:40
  • 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: AAADcfB/OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABQAAAHgAQCAAADGzhmAYyDoLABgCI AiDSGAACCAAgIAAIiIGOCIkOJjKEsTuOeCCk1hGYqAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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