Basic information
- CAS
1009694-54-5- Standard SMILES
O=C(CC(Nc1cccc(Cl)c1Cl)C(=O)O)c1ccccc1- InChIKey
DKFMYTUWVPWBLF-UHFFFAOYSA-N- Molecular formula
- C16H13Cl2NO3
- Average molar mass
- 338.2 g/mol
- Monoisotopic mass
- 337.0272487
Names & identifiers
- Preferred name
- 2-(2,3-Dichloroanilino)-4-oxo-4-phenylbutanoic acid
- IUPAC
- 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid
- English name
- 2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid
- Molecular formula
- C16H13Cl2NO3
- Molecular weight
- 338.19
Names & synonyms
2-(2,3-dichloroanilino)-4-oxo-4-phenylbutanoic acid1009694-54-5MLS0006268412-[(2,3-dichlorophenyl)amino]-4-oxo-4-phenylbutanoic acid2-((2,3-dichlorophenyl)amino)-4-oxo-4-phenylbutanoic acidSMR000299235AK-918/41371607CHEMBL1465998BDBM60103cid_2931685DTXSID701323806HMS2676I15
Show more names
Benzenebutanoic acid, α-[(2,3-dichlorophenyl)amino]-γ-oxo-
STK253143AKOS003314541AKOS0220763862-(2,3-dichloroanilino)-4-keto-4-phenyl-butyric acid2-[[2,3-bis(chloranyl)phenyl]amino]-4-oxidanylidene-4-phenyl-butanoic acid
Database identifiers
- CAS
1009694-54-5- PubChem CID
- 2931685
- DTXSID
DTXSID701323806- ChEMBL
CHEMBL1465998
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 399
Experimental & physicochemical properties
Solubility43.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 582.2 · 582.2±50.0 °C(Predicted)
- Density
- 1.428 · 1.428±0.06 g/cm3(Predicted)
- pka
- 3.31 · 3.31±0.10(Predicted)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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