Basic information
- CAS
170222-39-6- Standard SMILES
CN(CCC(=O)OCCN1C(=O)c2ccccc2C1=O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2C#N)cc1- InChIKey
ARKZLYVKARRROA-UHFFFAOYSA-N- Molecular formula
- C27H22N6O6
- Average molar mass
- 526.5 g/mol
- Monoisotopic mass
- 526.16008244
Names & identifiers
- Preferred name
- beta-Alanine, N-(4-(2-(2-cyano-4-nitrophenyl)diazenyl)phenyl)-N-methyl-, 2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl ester
- IUPAC
- 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-methylanilino]propanoate
Names & synonyms
170222-39-6EC 426-400-9DTXSID308890622-Phthalimidoethyl N-(4-(2-cyano-4-nitrophenylazo)phenyl)-N-methyl-beta-alaninatebeta-Alanine, N-(4-(2-(2-cyano-4-nitrophenyl)diazenyl)phenyl)-N-methyl-, 2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl ester.beta.-Alanine, N-[4-[(2-cyano-4-nitrophenyl)azo]phenyl]-N-methyl-, 2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl esterbeta-Alanine, N-(4-((2-cyano-4-nitrophenyl)azo)phenyl)-N-methyl-, 2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl ester2-phthalimidoethyl N-[4-(2-cyano-4-nitrophenylazo)phenyl]-N-methyl-beta-alaninate.beta.-Alanine, N-[4-[2-(2-cyano-4-nitrophenyl)diazenyl]phenyl]-N-methyl-, 2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl esterbeta-Alanine, N-[4-[2-(2-cyano-4-nitrophenyl)diazenyl]phenyl]-N-methyl-, 2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl esterRefChem:567189DTXCID901028331
Show more names
426-400-9SCHEMBL13852769SCHEMBL15693756ARKZLYVKARRROA-UHFFFAOYSA-NNS000049732-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl N-{4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl}-N-methyl-beta-alaninate
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 161 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 972
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Chemical: .beta.-Alanine, N-[4-[(2-cyano-4-nitrophenyl)azo]phenyl]-N-methyl-, 2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl ester
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: 2-phthalimidoethyl N-[4-(2-cyano-4-nitrophenylazo)phenyl]-N-methyl-β-alaninate (EC: 426-400-9)
2-phthalimidoethyl N-[4-(2-cyano-4-nitrophenylazo)phenyl]-N-methyl-beta-alaninate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Skin Sens. 1 (100%)
Skin sensitisation - category 1
Skin Sens. 1
Chemistry & industry
Uses & manufacturing
General Manufacturing Information.beta.-Alanine, N-[4-[2-(2-cyano-4-nitrophenyl)diazenyl]phenyl]-N-methyl-, 2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl ester: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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