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
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