Methyl N-(5-(acetylamino)-2-methyl-4-((5-nitro-2-thiazolyl)azo)phenyl)-beta-alaninate
Basic information
- CAS
82463-26-1- Standard SMILES
COC(=O)CCNc1cc(NC(C)=O)c(N=Nc2ncc([N+](=O)[O-])s2)cc1C- InChIKey
OZOIMARDLZLAAP-UHFFFAOYSA-N- Molecular formula
- C16H18N6O5S
- Average molar mass
- 406.4 g/mol
- Monoisotopic mass
- 406.10593887
Names & identifiers
- Preferred name
- Methyl N-(5-(acetylamino)-2-methyl-4-((5-nitro-2-thiazolyl)azo)phenyl)-beta-alaninate
- IUPAC
- methyl 3-[5-acetamido-2-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]propanoate
- English name
- methyl N-[5-(acetylamino)-2-methyl-4-[(5-nitro-2-thiazolyl)azo]phenyl]-beta-alaninate
- Molecular formula
- C16H18N6O5S
- Molecular weight
- 406.42
Names & synonyms
82463-26-1EINECS 279-969-9Methyl N-(5-(acetylamino)-2-methyl-4-((5-nitro-2-thiazolyl)azo)phenyl)-beta-alaninateDTXSID101123193NS00058805I(2)-Alanine, N-[5-(acetylamino)-2-methyl-4-[(5-nitro-2-thiazolyl)azo]phenyl]-, methyl esterMethyl N-{5-acetamido-2-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl}-beta-alaninatemethyl N-[5-(acetylamino)-2-methyl-4-[(5-nitro-2-thiazolyl)azo]phenyl]-β-alaninatemethyl N-[5-(acetylamino)-2-methyl-4-[(5-nitro-2-thiazolyl)azo]phenyl]-beta-alaninateN-[5-(Acetylamino)-2-methyl-4-[(5-nitrothiazol-2-yl)azo]phenyl]-β-alanine methyl esterβ-Alanine, N-[5-(acetylamino)-2-methyl-4-[(5-nitro-2-thiazolyl)azo]phenyl]-, methyl ester (9CI)
Database identifiers
- CAS
82463-26-1- PubChem CID
- 44153292
- DTXSID
DTXSID101123193- EC Number
- 279-969-9
- Nikkaji
- J320.401D
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 179 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 601
Physicochemical properties
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 14.45 · 14.45±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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