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Bexarotene Impurity 10 structure
Bexarotene Impurity 10 structure

Bexarotene Impurity 10

Iupac Name:(2S)-2-aminobutanedioic acid
CAS No.: 56-84-8
Molecular Weight:133.10268
Modify Date.: 2022-04-07 21:54
1. Names and Identifiers
1.1 Name
Bexarotene Impurity 10
1.2 CAS No.
56-84-8
1.3 CID
5960
1.4 Molecular Formula
C9H9N3O (isomer)
1.5 Inchi
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
1.6 InChkey
CKLJMWTZIZZHCS-REOHCLBHSA-N
1.7 Canonical Smiles
C(C(C(=O)O)N)C(=O)O
1.8 Isomers Smiles
C([C@@H](C(=O)O)N)C(=O)O
2. Properties
3.1 Density
1.205±0.06 g/cm3(Predicted)
3.1 Melting point
230℃
3.1 Refractive index
1.4540 (estimate)
3.1 Vapour pressure
2.6X10-7 mm Hg at 25 °C (est)
3.1 Precise Quality
133.03800
3.1 PSA
100.62000
3.1 logP
-0.42670
3. Safety and Handling
4.1 Risk Statements
R36
4.1 Safety Statements
S22;S24/25
4.1 Hazard Class
IRRITANT
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
CI9098500
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 133.10268g/mol
  • Molecular Formula: C9H9N3O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 133.03750770
  • Monoisotopic Mass: 133.03750770
  • Complexity: 133
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 101
  • Heavy Atom Count: 9
  • 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: AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation