Basic information
- CAS
13050-84-5- Standard SMILES
O=C(O)CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1- InChIKey
LIRCDOVJWUGTMW-UHFFFAOYSA-N- Molecular formula
- C15H16Cl2N2O8
- Average molar mass
- 423.2 g/mol
- Monoisotopic mass
- 422.02837083
Names & identifiers
- Preferred name
- 4-[2-[(Dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoic acid
- IUPAC
- 4-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoic acid
- English name
- Succinic acid, 2-(2,2-dichloroacetamido)-3-hydroxy-3-(p-nitrophenyl)propyl ester (6CI)
- Molecular formula
- C15H16Cl2N2O8
- Molecular weight
- 423.2
Names & synonyms
4-[2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoic acid13050-84-54-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoic acidSCHEMBL16011474DTXSID108595664-[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoic acid1-[2-[(2,2-Dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] butanedioate4-[2-(2,2-Dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]-4-oxobutanoic acidSuccinic acid, 2-(2,2-dichloroacetamido)-3-hydroxy-3-(p-nitrophenyl)propyl ester (6CI)Butanedioic acid, 1-[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] esterSuccinic acid, a-ester with 2,2-dichloro-N-[β-hydroxy-α-(hydroxymethyl)-p-nitrophenethyl]acetamide (7CI)Succinic acid, α-monoester with 2,2-dichloro-N-[β-hydroxy-α-(hydroxymethyl)-p-nitrophenethyl]acetamide (8CI)
Database identifiers
- CAS
13050-84-5- PubChem CID
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 546
Physicochemical properties
- Melting point
- 127 °C · 127 °C(Solv: ethanol, 20% (64-17-5))
- Boiling point
- 716.3 · 716.3±60.0 °C(Predicted)
- Density
- 1.536 · 1.536±0.06 g/cm3(Predicted)
- pka
- 4.36 · 4.36±0.17(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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