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b-Alanine, N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]-, methyl ester (9CI) structure
b-Alanine, N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]-, methyl ester (9CI) structure

b-Alanine, N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]-, methyl ester (9CI)

Iupac Name:(2S)-2-aminobutanedioic acid
CAS No.:56-84-8
Molecular Weight:133.10268
1. Names and Identifiers
1.1 Name
b-Alanine, N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]-, methyl ester (9CI)
1.2 Synonyms

CTK5H5056 DTXSID10240596 einecs 302-431-2 methyl 3-({4-[2-(2-bromo-4,6-dinitrophenyl)diazen-1-yl]-5-acetamido-2-ethoxyphenyl}amino)propanoate methyl n-(5-(acetylamino)-4-((2-bromo-4,6-dinitrophenyl)azo)-2-ethoxyphenyl)beta-alaninate methyl n-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-ethoxyphenyl]beta-alaninate OR076387 OR378876

1.3 CAS No.
56-84-8
1.4 CID
5960
1.5 Molecular Formula
C11H13N3O4S (isomer)
1.6 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
1.7 InChkey
CKLJMWTZIZZHCS-REOHCLBHSA-N
1.8 Canonical Smiles
C(C(C(=O)O)N)C(=O)O
1.9 Isomers Smiles
C([C@@H](C(=O)O)N)C(=O)O
2. 3D Conformer
3. Properties
3.1 Density
0.963
3.2 Melting Point
230℃
3.3 Boiling Point
286.5°Cat760mmHg
3.4 Vapour
2.6X10-7 mm Hg at 25 °C (est)
3.5 Refractive Index
1.4540 (estimate)
3.6 Flash Point
202.4°C
3.7 Alpha
25 o (C=8, 6N HCL)
4. Safety and Handling
4.1 Risk Statements
R36
4.2 Safety Statements
S22;S24/25
4.3 HazardClass
IRRITANT
5. 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

6. Computational chemical data
  • Molecular Weight:133.10268g/mol
  • Molecular Formula:C11H13N3O4S
  • XLogP3-AA:_2.8
  • Exact Mass:133.037508
  • Monoisotopic Mass:133.037508
  • 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
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