beta-Alanine, N-(5-(acetylamino)-4-(2-(2,4-dinitrophenyl)diazenyl)-2-methoxyphenyl)-N-(3-methoxy-3-oxopropyl)-, methyl ester
Basic information
- CAS
62072-81-5- Standard SMILES
COC(=O)CCN(CCC(=O)OC)c1cc(NC(C)=O)c(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC- InChIKey
PRXVOZRQJNSLIB-UHFFFAOYSA-N- Molecular formula
- C23H26N6O10
- Average molar mass
- 546.5 g/mol
- Monoisotopic mass
- 546.17104103
Names & identifiers
- Preferred name
- beta-Alanine, N-(5-(acetylamino)-4-(2-(2,4-dinitrophenyl)diazenyl)-2-methoxyphenyl)-N-(3-methoxy-3-oxopropyl)-, methyl ester
- IUPAC
- methyl 3-[5-acetamido-4-[(2,4-dinitrophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
- English name
- methyl N-[5-(acetylamino)-4-[(2,4-dinitrophenyl)azo]-2-methoxyphenyl]-N-(3-methoxy-3-oxopropyl)-beta-alaninate
- Molecular formula
- C23H26N6O10
- Molecular weight
- 546.49
Names & synonyms
EINECS 263-395-0DTXSID6069539.beta.-Alanine, N-[5-(acetylamino)-4-[(2,4-dinitrophenyl)azo]-2-methoxyphenyl]-N-(3-methoxy-3-oxopropyl)-, methyl ester3,3'-((4-((2,4-Dinitrophenyl)azo)-5-((methylcarbonyl)amino)-2-methoxyphenyl)imino)bis(propanoic acid), dimethyl ester3,3'-((4-((2,4-Dinitrophenyl)azo)-5-(acetylamino)-2-methoxyphenyl)imino)bis(propanoic acid), dimethyl esterbeta-Alanine, N-(5-(acetylamino)-4-((2,4-dinitrophenyl)azo)-2-methoxyphenyl)-N-(3-methoxy-3-oxopropyl)-, methyl esterbeta-Alanine, N-(5-(acetylamino)-4-(2-(2,4-dinitrophenyl)diazenyl)-2-methoxyphenyl)-N-(3-methoxy-3-oxopropyl)-, methyl esterbeta-Alanine, N-[5-(acetylamino)-4-[(2,4-dinitrophenyl)azo]-2-methoxyphenyl]-N-(3-methoxy-3-oxopropyl)-, methyl esterRefChem:567198DTXCID5043219.beta.-Alanine, N-[5-(acetylamino)-4-[2-(2,4-dinitrophenyl)diazenyl]-2-methoxyphenyl]-N-(3-methoxy-3-oxopropyl)-, methyl ester62072-81-5
Show more names
3,3'-[[5-Acetylamino-4-(2,4-dinitrophenylazo)-2-methoxyphenyl]imino]dipropionic acid dimethyl ester
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 211 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 13
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 887
Physicochemical properties
- Boiling point
- 765.1 · 765.1±60.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 13.56 · 13.56±0.70(Predicted)
- EPA Substance Registry System
- 5 · .beta.-Alanine, N-[5-(acetylamino)-4-[(2,4-dinitrophenyl)azo]-2-methoxyphenyl]-N-(3-methoxy-3-oxopropyl)-, methyl ester (62072-81-5)
- 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-[(2,4-dinitrophenyl)azo]-2-methoxyphenyl]-N-(3-methoxy-3-oxopropyl)-, methyl ester
Other Safety InformationIMAP assessments - .beta.-Alanine, N-[5-(acetylamino)-4-[(2,4-dinitrophenyl)azo]-2-methoxyphenyl]-N-(3-methoxy-3-oxopropyl)-, methyl 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-(2,4-dinitrophenyl)diazenyl]-2-methoxyphenyl]-N-(3-methoxy-3-oxopropyl)-, methyl ester: INACTIVE
Related reactions
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Compound notes
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