Basic information
- CAS
51248-73-8- Standard SMILES
COCCOC(=O)CCN(CCC#N)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1- InChIKey
KKDFDCUNVXQWKF-UHFFFAOYSA-N- Molecular formula
- C23H25ClN6O6
- Average molar mass
- 516.9 g/mol
- Monoisotopic mass
- 516.1524102
Names & identifiers
- Preferred name
- beta-Alanine, N-(3-(acetylamino)-4-(2-(2-chloro-4-nitrophenyl)diazenyl)phenyl)-N-(2-cyanoethyl)-, 2-methoxyethyl ester
- IUPAC
- 2-methoxyethyl 3-[3-acetamido-4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-cyanoethyl)anilino]propanoate
- English name
- 2-methoxyethyl N-[3-(acetylamino)-4-[(2-chloro-4-nitrophenyl)azo]phenyl]-N-(2-cyanoethyl)-beta-alaninate
- Molecular formula
- C23H25ClN6O6
- Molecular weight
- 516.94
Names & synonyms
beta-Alanine, N-(3-(acetylamino)-4-(2-(2-chloro-4-nitrophenyl)diazenyl)phenyl)-N-(2-cyanoethyl)-, 2-methoxyethyl esterbeta-Alanine, N-[3-(acetylamino)-4-[2-(2-chloro-4-nitrophenyl)diazenyl]phenyl]-N-(2-cyanoethyl)-, 2-methoxyethyl esterRefChem:567172.beta.-Alanine, N-[3-(acetylamino)-4-[2-(2-chloro-4-nitrophenyl)diazenyl]phenyl]-N-(2-cyanoethyl)-, 2-methoxyethyl ester51248-73-8.beta.-Alanine, N-[3-(acetylamino)-4-[(2-chloro-4-nitrophenyl)azo]phenyl]-N-(2-cyanoethyl)-, 2-methoxyethyl ester2-Methoxyethyl N-[3-(acetylamino)-4-[(2-chloro-4-nitrophenyl)azo]phenyl]-n-(2-cyanoethyl)-beta-alaninatebeta-Alanine, N-(3-(acetylamino)-4-((2-chloro-4-nitrophenyl)azo)phenyl)-N-(2-cyanoethyl)-, 2-methoxyethyl esterbeta-Alanine, N-[3-(acetylamino)-4-[(2-chloro-4-nitrophenyl)azo]phenyl]-N-(2-cyanoethyl)-, 2-methoxyethyl esterEINECS 257-084-92-Methoxyethyl N-(3-(acetylamino)-4-((2-chloro-4-nitrophenyl)azo)phenyl)-N-(2-cyanoethyl)-beta-alaninateAP46ZUQ945
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Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 162 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 13
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 815
Physicochemical properties
- Boiling point
- 765.449 · 765.449±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.334 · 1.334±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.159 · 14.159±0.70(predicted)
- EPA Substance Registry System
- 3 · .beta.-Alanine, N-[3-(acetylamino)-4-[(2-chloro-4-nitrophenyl)azo]phenyl]-N-(2-cyanoethyl)-, 2-methoxyethyl ester (51248-73-8)
- TSCA
- TSCA listed
Safety & regulation
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information.beta.-Alanine, N-[3-(acetylamino)-4-[2-(2-chloro-4-nitrophenyl)diazenyl]phenyl]-N-(2-cyanoethyl)-, 2-methoxyethyl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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