Basic information
- CAS
6464-90-0- Standard SMILES
CCOC(=O)CCN(CC)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2C#N)c(Cl)c1- InChIKey
JLTWMENELQOLLH-UHFFFAOYSA-N- Molecular formula
- C20H20ClN5O4
- Average molar mass
- 429.9 g/mol
- Monoisotopic mass
- 429.1203818
Names & identifiers
- Preferred name
- Ethyl N-(3-chloro-4-((2-cyano-4-nitrophenyl)azo)phenyl)-N-ethyl-beta-alaninate
- IUPAC
- ethyl 3-[3-chloro-4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoate
- English name
- ethyl N-[3-chloro-4-[(2-cyano-4-nitrophenyl)azo]phenyl]-N-ethyl-beta-alaninate
- Molecular formula
- C20H20ClN5O4
- Molecular weight
- 429.86
Names & synonyms
6464-90-0Ethyl N-(3-chloro-4-((2-cyano-4-nitrophenyl)azo)phenyl)-N-ethyl-beta-alaninateSCHEMBL9587314SCHEMBL9587319DTXSID401126241EINECS 229-278-3NS00046746Ethyl N-{3-chloro-4-[(2-cyano-4-nitrophenyl)diazenyl]phenyl}-N-ethyl-beta-alaninateN-[3-Chloro-4-[2-(2-cyano-4-nitrophenyl)diazenyl]phenyl]-N-ethyl-I(2)-alanine ethyl esterN-[3-Chloro-4-(2-cyano-4-nitrophenylazo)phenyl]-N-ethyl-β-alanine ethyl esterethyl N-[3-chloro-4-[(2-cyano-4-nitrophenyl)azo]phenyl]-N-ethyl-beta-alaninateβ-Alanine, N-[3-chloro-4-[2-(2-cyano-4-nitrophenyl)diazenyl]phenyl]-N-ethyl-, ethyl ester
Database identifiers
- CAS
6464-90-0- PubChem CID
- 80936
- DTXSID
DTXSID401126241- EC Number
- 229-278-3
- Nikkaji
- J225.131K
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 661
Physicochemical properties
- Boiling point
- 607 · 607.0±55.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 1.49 · 1.49±0.50(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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