Basic information
- CAS
301306-49-0- Standard SMILES
COc1cc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc(OC)c1OC- InChIKey
CVZFGUFGHBUTRH-UHFFFAOYSA-N- Molecular formula
- C21H25NO6
- Average molar mass
- 387.4 g/mol
- Monoisotopic mass
- 387.16818752
Names & identifiers
- Preferred name
- Isobutyl 4-(3,4,5-trimethoxybenzamido)benzoate
- IUPAC
- 2-methylpropyl 4-[(3,4,5-trimethoxybenzoyl)amino]benzoate
- English name
- 2-Methylpropyl 4-[(3,4,5-trimethoxybenzoyl)amino]benzoate
- Molecular formula
- C21H25NO6
- Molecular weight
- 387.43
Names & synonyms
301306-49-02-METHYLPROPYL 4-(3,4,5-TRIMETHOXYBENZAMIDO)BENZOATEisobutyl 4-(3,4,5-trimethoxybenzamido)benzoateF3095-0968Oprea1_592651Oprea1_7982222-methylpropyl 4-[(3,4,5-trimethoxybenzoyl)amino]benzoateSMSSF-0053376AKOS002270823isobutyl p-(3,4,5-trianisoylamino)benzoateST50186198VU0508949-1
Show more names
4-(3,4,5-TRIMETHOXY-BENZOYLAMINO)-BENZOIC ACID ISOBUTYL ESTER
isobutyl 4-[(3,4,5-trimethoxybenzoyl)amino]benzoate2-methylpropyl 4-[(3,4,5-trimethoxyphenyl)carbonylamino]benzoate
Database identifiers
- CAS
301306-49-0- PubChem CID
- 983552
- EC Number
- 166-158-9
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 489
Physicochemical properties
- Boiling point
- 475.6 · 475.6±45.0 °C(Predicted)
- Density
- 1.18 · 1.180±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)
- pka
- 12.26 · 12.26±0.70(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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