Basic information
- CAS
6522-67-4- Standard SMILES
COCCOC(=O)CCNc1cc(NC(C)=O)c(N=Nc2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC- InChIKey
ASPNMPVSOMVHRA-UHFFFAOYSA-N- Molecular formula
- C21H23BrN6O9
- Average molar mass
- 583.3 g/mol
- Monoisotopic mass
- 582.07098842
Names & identifiers
- Preferred name
- beta-Alanine, N-(5-(acetylamino)-4-(2-(2-bromo-4,6-dinitrophenyl)diazenyl)-2-methoxyphenyl)-, 2-methoxyethyl ester
- IUPAC
- 2-methoxyethyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
- English name
- 2-methoxyethyl N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-methoxyphenyl]-beta-alaninate
- Molecular formula
- C21H23BrN6O9
- Molecular weight
- 583.35
Names & synonyms
EINECS 229-411-5DTXSID9064398.beta.-Alanine, N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-methoxyphenyl]-, 2-methoxyethyl esterbeta-Alanine, N-(5-(acetylamino)-4-((2-bromo-4,6-dinitrophenyl)azo)-2-methoxyphenyl)-, 2-methoxyethyl esterbeta-Alanine, N-(5-(acetylamino)-4-(2-(2-bromo-4,6-dinitrophenyl)diazenyl)-2-methoxyphenyl)-, 2-methoxyethyl esterbeta-Alanine, N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-methoxyphenyl]-, 2-methoxyethyl esterN-(5-(Acetylamino)-4-((2-bromo-4,6-dinitrophenyl)azo)-2-methoxyphenyl)-beta-alanine, 2-methoxyethyl esterbeta-Alanine, N-[5-(acetylamino)-4-[2-(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxyphenyl]-, 2-methoxyethyl esterRefChem:567199DTXCID6044561.beta.-Alanine, N-[5-(acetylamino)-4-[2-(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxyphenyl]-, 2-methoxyethyl ester6522-67-4
Show more names
MGCYIQBDRCZAGK-NYGXSLRESA-NN-[5-(Acetylamino)-4-(2-bromo-4,6-dinitrophenylazo)-2-methoxyphenyl]-β-alanine 2-methoxyethyl ester
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 202 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 12
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 823
Physicochemical properties
- Boiling point
- 799.498 · 799.498±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.591 · 1.591±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.453 · 13.453±0.70(predicted)
- EPA Substance Registry System
- 5 · .beta.-Alanine, N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-methoxyphenyl]-, 2-methoxyethyl ester (6522-67-4)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: .beta.-Alanine, N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-methoxyphenyl]-, 2-methoxyethyl ester
Other Safety InformationIMAP assessments - .beta.-Alanine, N-[5-(acetylamino)-4-[(2-bromo-4,6-dinitrophenyl)azo]-2-methoxyphenyl]-, 2-methoxyethyl ester: Human health tier I assessment
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information.beta.-Alanine, N-[5-(acetylamino)-4-[2-(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxyphenyl]-, 2-methoxyethyl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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