Pravadoline

HCID 56463

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Basic information

CAS: 92623-83-1
Standard SMILES: COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
InChIKey: MEUQWHZOUDZXHH-UHFFFAOYSA-N
Molecular formula: C23H26N2O3
Average molar mass: 378.5 g/mol
Monoisotopic mass: 378.1943427

Overview

Pravadoline is a small molecule drug. The usage of the INN stem '-adol/-adol-' in the name indicates that Pravadoline is a analgesic. Pravadoline has a monoisotopic molecular weight of 378.19 Da.

Names & identifiers

Preferred name: Pravadoline
IUPAC: (4-methoxyphenyl)-[2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methanone
English name: Pravadoline
Molecular formula: C23H26N2O3
Molecular weight: 378.46

Names & synonyms

Pravadoline92623-83-1PravadolinaPravadolinumP3JW662TWADTXSID2046127DTXCID0026127Methanone, (4-methoxyphenyl)(2-methyl-1-(2-(4-morpholinyl)ethyl)-1H-indol-3-yl)-RefChem:929935(4-Methoxyphenyl)(2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)methanonePravadoline [INN]WIN 48098

Show more names

WIN-48098WIN48098-6WIN 48098-6WIN-48098-6Pravadoline(WIN 48098)

Pravadolinum [INN-Latin]UNII-P3JW662TWAPravadolina [INN-Spanish](4-methoxyphenyl)-[2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methanoneCHEMBL13178NCGC00160396-01Pravadoline, Pravadoline Maleate(4-Methoxy-phenyl)-[2-methyl-1-(2-morpholin-4-yl-ethyl)-1H-indol-3-yl]-methanone

Database identifiers

CAS: 92623-83-1
PubChem CID: 56463
DTXSID: DTXSID2046127
ChEMBL: CHEMBL13178
UNII: P3JW662TWA
Nikkaji: J360.174I

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 43.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 28
Formal charge: 0
Complexity: 514

Experimental & physicochemical properties

Drugs · 3 items

DEA NFLIS-Drug Category -> Synthetic Cannabinoids

Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds

Synthetic Cannabinoids

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section193.26 Å² [M+H]+

Physicochemical properties

Melting point: 104 · 104-105 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
Boiling point: 553.1 · 553.1±50.0 °C(Predicted)
Density: 1.18 · 1.18±0.1 g/cm3(Predicted)
solubility: 5 mg/ml; · DMF: 5 mg/ml; DMSO: 5 mg/ml; DMSO:PBS (pH 7.2) (1:10): 0.1 mg/ml; Ethanol: 0.15 mg/ml
pka: 7.07 · 7.07±0.10(Predicted)
form: Off-white solid.
InChI: InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3
InChIKey: MEUQWHZOUDZXHH-UHFFFAOYSA-N
SMILES: C(C1=CC=C(OC)C=C1)(C1C2=C(N(CCN3CCOCC3)C=1C)C=CC=C2)=O
FDA UNII: 3 JW662TWA · P3JW662TWA
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

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: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications

UsesAn antiinflammatory and analgesic drug.

UsesCannabinoid receptor agonist

Suppliers53 total

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Aladdin Scientific[email protected]

上海波以尔化工有限公司[email protected]

Related reactions

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Compound notes

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