Phosphinic acid, ((4-(2-benzothiazolyl)phenyl)methyl)(2-oxo-1-piperidinyl)-, ethyl ester
Basic information
- CAS
104608-37-9- Standard SMILES
CCOP(=O)(Cc1ccc(-c2nc3ccccc3s2)cc1)N1CCCCC1=O- InChIKey
QXQJMDBRPLNYHP-UHFFFAOYSA-N- Molecular formula
- C21H23N2O3PS
- Average molar mass
- 414.5 g/mol
- Monoisotopic mass
- 414.11670077
Names & identifiers
- Preferred name
- Phosphinic acid, ((4-(2-benzothiazolyl)phenyl)methyl)(2-oxo-1-piperidinyl)-, ethyl ester
- IUPAC
- 1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl-ethoxyphosphoryl]piperidin-2-one
Names & synonyms
104608-37-9BRN 4212743Ethyl ((4-(2-benzothiazolyl)phenyl)methyl)(2-oxo-1-piperidinyl)phosphinatePhosphinic acid, ((4-(2-benzothiazolyl)phenyl)methyl)(2-oxo-1-piperidinyl)-, ethyl esterRefChem:370167CHEMBL306649SCHEMBL10705719DTXSID10909055Ethyl {[4-(1,3-benzothiazol-2-yl)phenyl]methyl}(2-oxopiperidin-1-yl)phosphinate
Database identifiers
- CAS
104608-37-9- PubChem CID
- 13712232
- DTXSID
DTXSID10909055- ChEMBL
CHEMBL306649- Nikkaji
- J336.682K
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 87.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 596
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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