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Home> Hot Product Listed O   > Octanedioic acid calcium salt (1:1)
4326-36-7 structure

Octanedioic acid calcium salt (1:1)

Iupac Name:methyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CAS No.:4326-36-7
Molecular Weight:295.335
Molecular Formula:C17H17CL3FN3O (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(18)20-4)9-10-5-7-11(17)8-6-10/h5-8,12,17H,9H2,1-4H3,(H,16,19)/t12-/m0/s1
InChkey
NQIFXJSLCUJHBB-LBPRGKRZSA-N
Canonical Smiles
CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC
Isomers Smiles
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC
Properties
Density
0.98
Melting Point
100-104℃
Boiling Point
174-181ºC(lit.)
Refractive Index
50 ° (C=1, MeOH)
Flash Point
>230 °F
Alpha
51 º (C=1 IN CHLOROFORM)
Safety and Handling
Transport
OTH
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:295.335g/mol
  • Molecular Formula:C17H17CL3FN3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.7
  • Exact Mass:295.142
  • Monoisotopic Mass:295.142
  • Complexity:356
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:84.9A^2
  • Heavy Atom Count:21
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADGzBmAYyDoLABgCI AiDSGAACAAAgIAAIiIGOCIkKJjKCkTONcAAk1hEYmAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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