Methyl N-(4-((2,4-dinitrophenyl)azo)-2-methoxy-5-((1-oxopropyl)amino)phenyl)-N-(3-methoxy-3-oxopropyl)-beta-alaninate
Basic information
- CAS
68992-00-7- Standard SMILES
CCC(=O)Nc1cc(N(CCC(=O)OC)CCC(=O)OC)c(OC)cc1N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
DQHAOOGYAZZHJJ-UHFFFAOYSA-N- Molecular formula
- C24H28N6O10
- Average molar mass
- 560.5 g/mol
- Monoisotopic mass
- 560.1866911
Names & identifiers
- Preferred name
- Methyl N-(4-((2,4-dinitrophenyl)azo)-2-methoxy-5-((1-oxopropyl)amino)phenyl)-N-(3-methoxy-3-oxopropyl)-beta-alaninate
- IUPAC
- methyl 3-[4-[(2,4-dinitrophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)-5-(propanoylamino)anilino]propanoate
- English name
- methyl N-[4-[(2,4-dinitrophenyl)azo]-2-methoxy-5-[(1-oxopropyl)amino]phenyl]-N-(3-methoxy-3-oxopropyl)-beta-alaninate
- Molecular formula
- C24H28N6O10
- Molecular weight
- 560.51
Names & synonyms
68992-00-7EINECS 273-664-48FG90CYN4DDTXSID1071951.beta.-Alanine, N-[4-[(2,4-dinitrophenyl)azo]-2-methoxy-5-[(1-oxopropyl)amino]phenyl]-N-(3-methoxy-3-oxopropyl)-, methyl ester3,3'-((4-((2,4-Dinitrophenyl)azo)-5-((ethylcarbonyl)amino)-2-methoxyphenyl)imino)bis(propionic acid), dimethyl esterbeta-Alanine, N-(4-((2,4-dinitrophenyl)azo)-2-methoxy-5-((1-oxopropyl)amino)phenyl)-N-(3-methoxy-3-oxopropyl)-, methyl esterbeta-Alanine, N-(4-(2-(2,4-dinitrophenyl)diazenyl)-2-methoxy-5-((1-oxopropyl)amino)phenyl)-N-(3-methoxy-3-oxopropyl)-, methyl esterMethyl N-(4-((2,4-dinitrophenyl)azo)-2-methoxy-5-((1-oxopropyl)amino)phenyl)-N-(3-methoxy-3-oxopropyl)-beta-alaninate.BETA.-ALANINE, N-(4-((2,4-DINITROPHENYL)AZO)-2-METHOXY-5-((1-OXOPROPYL)AMINO)PHENYL)-N-(3-METHOXY-3-OXOPROPYL)-, METHYL ESTERbeta-Alanine, N-[4-[(2,4-dinitrophenyl)azo]-2-methoxy-5-[(1-oxopropyl)amino]phenyl]-N-(3-methoxy-3-oxopropyl)-, methyl esterMethyl N-[4-[(2,4-dinitrophenyl)azo]-2-methoxy-5-[(1-oxopropyl)amino]phenyl]-N-(3-methoxy-3-oxopropyl)-beta-alaninate
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 211 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 14
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 903
Physicochemical properties
- Boiling point
- 770.037 · 770.037±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.385 · 1.385±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.561 · 13.561±0.70(predicted)
- FDA UNII
- 8 FG90CYN4D · 8FG90CYN4D
- EPA Substance Registry System
- 4 · .beta.-Alanine, N-[4-[(2,4-dinitrophenyl)azo]-2-methoxy-5-[(1-oxopropyl)amino]phenyl]-N-(3-methoxy-3-oxopropyl)-, methyl ester (68992-00-7)
- 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-[4-[(2,4-dinitrophenyl)azo]-2-methoxy-5-[(1-oxopropyl)amino]phenyl]-N-(3-methoxy-3-oxopropyl)-, methyl ester
Other Safety InformationIMAP assessments - .beta.-Alanine, N-[4-[(2,4-dinitrophenyl)azo]-2-methoxy-5-[(1-oxopropyl)amino]phenyl]-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-[4-[2-(2,4-dinitrophenyl)diazenyl]-2-methoxy-5-[(1-oxopropyl)amino]phenyl]-N-(3-methoxy-3-oxopropyl)-, methyl ester: INACTIVE
Related reactions
0 records
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Compound notes
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