Dufulin
Basic information
- CAS
882182-49-2- Standard SMILES
CCOP(=O)(OCC)C(Nc1nc2c(C)cccc2s1)c1ccccc1F- InChIKey
CLASFMUIFVKHQI-UHFFFAOYSA-N- Molecular formula
- C19H22FN2O3PS
- Average molar mass
- 408.4 g/mol
- Monoisotopic mass
- 408.1072789
Overview
structure in first source
Names & identifiers
- Preferred name
- Dufulin
- IUPAC
- N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-4-methyl-1,3-benzothiazol-2-amine
- English name
- Dufulin
- Molecular formula
- C19H22FN2O3PS
- Molecular weight
- 408.43
Names & synonyms
Dufulin882182-49-2DTXSID201023916RefChem:920695DTXCID201526760CHEMBL382402SCHEMBL16549407MSK21429NS00133818[(2-fluoro-phenyl)-(4-methyl-benzothiazol-2-ylamino)-methyl]-phosphonic acid diethyl esterdiethyl ((2-fluorophenyl)((4-methylbenzo[d]thiazol-2-yl)amino)methyl)phosphonateN-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-4-methyl-1,3-benzothiazol-2-amine
Show more names
Dufulin in AcetoneDufulin Solution in Acetonitrile, 100μg/mLPhosphonic acid, P-[(2-fluorophenyl)[(4-methyl-2-benzothiazolyl)amino]methyl]-, diethyl ester
Database identifiers
- CAS
882182-49-2- PubChem CID
- 44409094
- DTXSID
DTXSID201023916- ChEMBL
CHEMBL382402- Nikkaji
- J3.169.400K
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 88.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 519
Physicochemical properties
- Melting point
- 147 · 147-148 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling point
- 536.2 · 536.2±60.0 °C(Predicted)
- Density
- 1.315 · 1.315±0.06 g/cm3(Predicted)
- pka
- 3.1 · 3.10±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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