Basic information
- CAS
24736-01-4- Standard SMILES
COP(=S)(OC)OCn1nnc2ccccc2c1=O- InChIKey
JEFGUNXGBMDINK-UHFFFAOYSA-N- Molecular formula
- C10H12N3O4PS
- Average molar mass
- 301.26 g/mol
- Monoisotopic mass
- 301.02861404
Names & identifiers
- Preferred name
- Bay-25660
- IUPAC
- 3-(dimethoxyphosphinothioyloxymethyl)-1,2,3-benzotriazin-4-one
- English name
- Thiophosphoric acid O,O-dimethyl O-[(3,4-dihydro-4-oxo-1,2,3-benzotriazin-3-yl)methyl] ester
- Molecular formula
- C10H12N3O4PS
- Molecular weight
- 301.26
Names & synonyms
Bayer 25660BAY-2566024736-01-4UNII-66QOD013JQENT 25,61166QOD013JQENT 25611O,O-Diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) phosphorothioatePhosphorothioic acid, O,O-dimethyl ester, O-ester with 3-(hydroxymethyl)-1,2,3-benzotriazin-4(3H)-oneO,O-DIETHYL S-((4-OXO-1,2,3-BENZOTRIAZIN-3(4H)-YL)METHYL)PHOSPHOROTHIOATERefChem:199712BAY 25660
Show more names
ENT-25611Phosphorothioic acid O,O-dimethyl O-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] esterThiophosphoric acid O,O-dimethyl O-[(3,4-dihydro-4-oxo-1,2,3-benzotriazin-3-yl)methyl] ester
Phosphorothioic acid, O,O-dimethyl O-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) esterDTXSID60947664Q27264016O,O-Dimethyl O-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorothioate
Database identifiers
- CAS
24736-01-4- PubChem CID
- 90597
- DTXSID
DTXSID60947664- UNII
- 66QOD013JQ
- Nikkaji
- J19.748C
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 412
Physicochemical properties
- Boiling point
- 390.7 · 390.7±52.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- -2.7 · -2.70±0.20(Predicted)
- FDA UNII
- 66 QOD013JQ · 66QOD013JQ
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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