CE-178,253 benzenesulfonate
Basic information
- CAS
956246-95-0- Standard SMILES
CCNC1(C(N)=O)CN(c2nc(C)nc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)C1.O=S(=O)(O)c1ccccc1- InChIKey
PUVYOZFJBITEFT-UHFFFAOYSA-N- Molecular formula
- C30H29Cl2N7O4S
- Average molar mass
- 654.6 g/mol
- Monoisotopic mass
- 653.137879
Names & identifiers
- Preferred name
- CE-178,253 benzenesulfonate
- IUPAC
- benzenesulfonic acid;1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide
- English name
- CE-178,253 benzenesulfonate
- Molecular formula
- C24H23Cl2N7O.C6H6O3S
- Molecular weight
- 654.57
Names & synonyms
CE-178,253 benzenesulfonateCE-178253 benzenesulfonate956246-95-0CE 178253 benzenesulfonateUNII-D10J0RC2EGD10J0RC2EG3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-, benzenesulfonate (1:1)DTXSID30241904RefChem:124154DTXCID20164395orb2945384CE-178253 (benzenesulfonate)
Show more names
3-Azetidinecarboxamide, 1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]-1,3,5-triazin-4-yl]-3-(ethylamino)-, benzenesulfonate (1:1)
EBC-564149HY-169820T204704CE-178253 benzenesulfonate salt, >=98% (HPLC)Q27275954Benzenesulfonic acid--1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide (1/1)
Database identifiers
- CAS
956246-95-0- PubChem CID
- 25230239
- DTXSID
DTXSID30241904- UNII
- D10J0RC2EG
Properties
Computed structural properties
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 914
Physicochemical properties
- Melting point
- 256.2 · 256.2-259.6 °C
- storage temp.
- room temp
- solubility
- 10 mg/mL · DMSO: 10mg/mL (clear solution)
- form
- powder
- color
- white to beige
- InChIKey
- PUVYOZFJBITEFT-UHFFFAOYSA-N
- SMILES
- OS(=O)(=O)c1ccccc1.CCNC2(CN(C2)c3nc(C)nc4c(-c5ccc(Cl)cc5)c(nn34)-c6ccccc6Cl)C(N)=O
- FDA UNII
- 10 J0RC2EG · D10J0RC2EG
- UNSPSC Code
- 51111800 · 51111800
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P405-P501
- WGK Germany
- 3 · WGK 3
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
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
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P264-P270-P301+P310-P405-P501
Chemistry & industry
Applications
UsesCE-178253 benzenesulfonate is a CB1 antagonist with central nervous system activity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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