Basic information
- CAS
302575-06-0- Standard SMILES
COC(=O)c1cc(Cl)c(NC(=O)Cc2ccccc2)cc1OC- InChIKey
IHQUDYZWTNDTEG-UHFFFAOYSA-N- Molecular formula
- C17H16ClNO4
- Average molar mass
- 333.8 g/mol
- Monoisotopic mass
- 333.0767857
Names & identifiers
- Preferred name
- Methyl 5-chloro-2-methoxy-4-[(phenylacetyl)amino]benzoate
- IUPAC
- methyl 5-chloro-2-methoxy-4-[(2-phenylacetyl)amino]benzoate
- English name
- Methyl 5-chloro-2-methoxy-4-((phenylacetyl)amino)benzoate
- Molecular weight
- 333.77
Names & synonyms
methyl 5-chloro-2-methoxy-4-[(phenylacetyl)amino]benzoateMETHYL 5-CHLORO-2-METHOXY-4-((PHENYLACETYL)AMINO)BENZOATEOprea1_034490Oprea1_092332MLS000681379CHEMBL1321569HMS2715A14AKOS001597598SMR000267771EU-0070891ST50187644SR-01000427635
Show more names
Benzoic acid, 5-chloro-2-methoxy-4-[(2-phenylacetyl)amino]-, methyl ester
SR-01000427635-1methyl 5-chloro-2-methoxy-4-(2-phenylacetylamino)benzoate
Database identifiers
- CAS
302575-06-0- PubChem CID
- 718595
- ChEMBL
CHEMBL1321569- EC Number
- 144-599-8
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 411
Experimental & physicochemical properties
Solubility25.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 537.758 · 537.758±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.298 · 1.298±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.034 · 13.034±0.70(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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