1,2-Benzoxazol-3-yl 4-acetamidobenzene-1-sulfonate
Basic information
- CAS
77408-67-4- Standard SMILES
CC(=O)Nc1ccc(S(=O)(=O)Oc2noc3ccccc23)cc1- InChIKey
SIXNKGXJEIVCDH-UHFFFAOYSA-N- Molecular formula
- C15H12N2O5S
- Average molar mass
- 332.3 g/mol
- Monoisotopic mass
- 332.04669266
Names & identifiers
- Preferred name
- 1,2-Benzoxazol-3-yl 4-acetamidobenzene-1-sulfonate
- IUPAC
- 1,2-benzoxazol-3-yl 4-acetamidobenzenesulfonate
- English name
- P18IN011
- Molecular formula
- C15H12N2O5S
- Molecular weight
- 332.33
Names & synonyms
77408-67-4P18IN0111,2-Benzoxazol-3-yl 4-acetamidobenzene-1-sulfonate1,2-benzoxazol-3-yl 4-acetamidobenzenesulfonateNSC355390N-(4-benzo[d]isoxazol-3-yloxysulfonylphenyl)acetamideP18IN 011Benzo[d]isoxazol-3-yl 4-acetamidobenzenesulfonateorb1298817DTXSID00320154GLXC-07388CDA40867
Show more names
P18IN011,P-18IN011P18IN011, 10 mM in DMSOP18IN011 - CAS 77408-67-4 - CalbiochemBenzenesulfonic acid, 4-(acetylamino)-, 1,2-benzisoxazol-3-yl ester
EBC-57021MFCD30470106AKOS028111005NSC-355390TS-09832DB-180425T85761,2-Benzoxazol-3-yl4-acetamidobenzenesulfonate
Database identifiers
- CAS
77408-67-4- PubChem CID
- 337454
- DTXSID
DTXSID00320154
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 524
Physicochemical properties
- Melting point
- 143 · 143-144 °C(Solv: ethanol (64-17-5); water (7732-18-5))
- Boiling point
- 609.3 · 609.3±51.0 °C(Predicted)
- Density
- 1.468 · 1.468±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 50 mg/mL · DMSO: 50mg/mL
- pka
- 13.85 · 13.85±0.70(Predicted)
- form
- solid
- color
- white
- InChI
- 1S/C15H12N2O5S/c1-10(18)16-11-6-8-12(9-7-11)23(19,20)22-15-13-4-2-3-5-14(13)21-17-15/h2-9H,1H3,(H,16,18)
- InChIKey
- SIXNKGXJEIVCDH-UHFFFAOYSA-N
- SMILES
- [S](=O)(=O)(Oc2n[o]c3c2cccc3)c1ccc(cc1)NC(=O)C
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesA cell-permeable benzoxazolyl-acetamidobenzenesulfonate compound that directly interacts with p18 protein and blocks its activity. Specifically disrupts p18-Cdk6 complex formation with no effect on p16-Cdk6 interaction. Shown to significantly expand HSCs long-term repopulating ability by ~4.2-fold and increase the frequency with an ED50 of 5.70 µM. Suggested to exert little influence through cell proliferation and apoptosis.Please note that the molecular weight for this compound is batch-specific due to variable water content. Please refer to the vial label or the certificate of analysis for the batch-specific molecular weight. The molecular weight provided represents the baseline molecular weight without water.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…