Basic information
- CAS
81742-16-7- Standard SMILES
CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc(Br)cc2C(=O)Nc2ccc(Cl)cc2)OC[C@H]1OC(C)=O- InChIKey
BTHNVHDYRQZPHU-GBAAUQCPSA-N- Molecular formula
- C24H23BrClNO9
- Average molar mass
- 584.8 g/mol
- Monoisotopic mass
- 583.02447
Names & identifiers
- Preferred name
- Zik 1392
- IUPAC
- [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-bromo-2-[(4-chlorophenyl)carbamoyl]phenoxy]oxan-3-yl] acetate
- English name
- 5-Bromosalicyl-4'-chloroanilide O-beta-D-xylopyranoside triacetate
- Molecular formula
- C24H23BrClNO9
- Molecular weight
- 584.79772
Names & synonyms
Zik 139281742-16-7DTXSID10231308RefChem:195961DTXCID701537995-Bromosalicyl-4'-chloroanilide O-beta-D-xylopyranoside triacetate5-Bromo-N-(4-chlorophenyl)-2-[(2,3,4-tri-O-acetyl-beta-D-xylopyranosyl)oxy]benzamideBenzamide, 5-bromo-N-(4-chlorophenyl)-2-((2,3,4-tri-O-acetyl-beta-D-xylopyranosyl)oxy)-Benzamide, 5-bromo-N-(4-chlorophenyl)-2-[(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)oxy]-
Database identifiers
- CAS
81742-16-7- PubChem CID
- 133754
- DTXSID
DTXSID10231308
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 806
Physicochemical properties
- Boiling point
- 588.3 · 588.3±50.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- 12.15 · 12.15±0.70(Predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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