Basic information
- CAS
61516-70-9- Standard SMILES
COC(=O)Cn1c(=O)sc2ccccc21- InChIKey
IQZZVOQKLNCGTK-UHFFFAOYSA-N- Molecular formula
- C10H9NO3S
- Average molar mass
- 223.25 g/mol
- Monoisotopic mass
- 223.03031432
Names & identifiers
- Preferred name
- (2-Oxo-benzothiazol-3-yl)-acetic acid methyl ester
- IUPAC
- methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
- English name
- methyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
- Molecular formula
- C10H9NO3S
- Molecular weight
- 223.25
Names & synonyms
61516-70-9(2-Oxo-benzothiazol-3-yl)-acetic acid methyl esterDTXSID40349460RefChem:206258DTXCID80300530methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate3(2H)-Benzothiazoleacetic acid, 2-oxo-, methyl estermethyl (2-oxo-1,3-benzothiazol-3(2H)-yl)acetateF1641-0017MLS000035001TimTec1_008064CHEMBL1561992
Show more names
SCHEMBL11740900HMS1556O12HMS2403E06SMSSF-0042119HTS14152AKOS000266459IDI1_033718SMR000015006
Database identifiers
- CAS
61516-70-9- PubChem CID
- 648596
- DTXSID
DTXSID40349460- ChEMBL
CHEMBL1561992
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 71.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 282
Physicochemical properties
- Melting point
- 116 · 116-118 °C(Solv: ethanol (64-17-5))
- Boiling point
- 371.6 · 371.6±44.0 °C(Predicted)
- Density
- 1.368 · 1.368±0.06 g/cm3(Predicted)
- pka
- -1.86 · -1.86±0.20(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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