Basic information
- CAS
736978-01-1- Standard SMILES
Cc1cc(Cl)ccc1OCCCC(=O)OCC(N)=O- InChIKey
NTCRZVXMDMTENH-UHFFFAOYSA-N- Molecular formula
- C13H16ClNO4
- Average molar mass
- 285.72 g/mol
- Monoisotopic mass
- 285.0767857
Names & identifiers
- Preferred name
- (2-Amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate
- IUPAC
- (2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoate
Names & synonyms
(2-amino-2-oxoethyl) 4-(4-chloro-2-methylphenoxy)butanoateMLS000516310CHEMBL1456708DTXSID801323835HMS2718C15AKOS033714911736978-01-1SMR000372871SR-01000042996SR-01000042996-1Z198309092-Amino-2-oxoethyl 4-(4-chloro-2-methylphenoxy)butanoate
Database identifiers
- CAS
736978-01-1- PubChem CID
- 4036069
- DTXSID
DTXSID801323835- ChEMBL
CHEMBL1456708
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 78.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 311
Experimental & physicochemical properties
Solubility42.3 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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