Basic information
- CAS
138746-78-8- Standard SMILES
CCCCOC(=O)CCn1c(=O)sc2ccccc21- InChIKey
HGSRGDZXVQIWMZ-UHFFFAOYSA-N- Molecular formula
- C14H17NO3S
- Average molar mass
- 279.36 g/mol
- Monoisotopic mass
- 279.09291458
Names & identifiers
- Preferred name
- 3-(2-Oxo-benzothiazol-3-YL)-propionic acid butyl ester
- IUPAC
- butyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
- English name
- 3(2H)-Benzothiazolepropanoic acid, 2-oxo-, butyl ester
- Molecular formula
- C14H17NO3S
- Molecular weight
- 279.35
Names & synonyms
CHEMBL5494432AKOS0243259833-(2-OXO-BENZOTHIAZOL-3-YL)-PROPIONIC ACID BUTYL ESTER3(2H)-Benzothiazolepropanoic acid, 2-oxo-, butyl ester
Database identifiers
- CAS
138746-78-8- PubChem CID
- 3572295
- ChEMBL
CHEMBL5494432- EC Number
- 161-802-5
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 71.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 335
Physicochemical properties
- Boiling point
- 424.4 · 424.4±47.0 °C(Predicted)
- Density
- 1.219 · 1.219±0.06 g/cm3(Predicted)
- pka
- -1.43 · -1.43±0.20(Predicted)
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
Loading…