Basic information
- CAS
312606-87-4- Standard SMILES
Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCCCC1- InChIKey
WORIMYADZQJWOU-UHFFFAOYSA-N- Molecular formula
- C22H22N2O4S
- Average molar mass
- 410.5 g/mol
- Monoisotopic mass
- 410.13002836
Overview
a cannabinoid CB1 receptor ligand; structure in first source
Names & identifiers
- Preferred name
- 8-Quinolinyl 4-methyl-3-(1-piperidinylsulfonyl)benzoate
- IUPAC
- quinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
- English name
- Benzoic acid, 4-methyl-3-(1-piperidinylsulfonyl)-, 8-quinolinyl ester
- Molecular formula
- C22H22N2O4S
- Molecular weight
- 410.49
Names & synonyms
312606-87-4QMPSDBenzoic acid, 4-methyl-3-(1-piperidinylsulfonyl)-, 8-quinolinyl ester55Q8B94HS58-Quinolinyl-4-methyl-3-(1-piperidinylsulfonyl)benzoateDTXSID9010459398-Quinolinyl 4-methyl-3-(1-piperidinylsulfonyl)benzoate8-quinolinyl MPSbenzoateRefChem:914646DTXCID501527874quinolin-8-yl 4-methyl-3-(piperidin-1-ylsulfonyl)benzoateCHEMBL245876
Show more names
quinolin-8-yl 4-methyl-3-(piperidine-1-sulfonyl)benzoateQMPSBOprea1_372389UNII-55Q8B94HS5quinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoateC22H22N2O4SHMS3428O05BDBM50234380
Database identifiers
- CAS
312606-87-4- PubChem CID
- 3929482
- DTXSID
DTXSID901045939- ChEMBL
CHEMBL245876- UNII
- 55Q8B94HS5
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 85 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 671
Physicochemical properties
- Boiling point
- 631.3 · 631.3±65.0 °C(Predicted)
- Density
- 1.316 · 1.316±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 2.05 · 2.05±0.17(Predicted)
- Appearance
- White to off-white Solid
- FDA UNII
- 55 Q8B94HS5 · 55Q8B94HS5
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers6 total
上海皓竹医药科技有限公司18912729622 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海缘启生物科技有限公司+86-2332782371 +86-18120098618 · [email protected]
安阳鸿蒙新材料有限公司0372-19588588067 19588588067 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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