Papaveraldine

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Basic information

CAS: 522-57-6
Standard SMILES: COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: QJTBIAMBPGGIGI-UHFFFAOYSA-N
Molecular formula: C20H19NO5
Average molar mass: 353.4 g/mol
Monoisotopic mass: 353.12632271

Overview

Papaveraldine is a member of isoquinolines.

Names & identifiers

Preferred name: Papaveraldine
IUPAC: (6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanone
English name: (6,7-dimethoxy-1-isoquinolyl) (3,4-dimethoxyphenyl) ketone
Molecular formula: C20H19NO5
Molecular weight: 353.37

Names & synonyms

Papaveraldine522-57-6XanthalinePapaveraldin6,7-Dimethoxy-1-veratroylisoquinolineL8825LX0F5NSC-94266DTXSID902002391-((3,4-dimethoxyphenyl)carbonyl)-6,7-dimethoxyisoquinoline1-[(3,4-dimethoxyphenyl)carbonyl]-6,7-dimethoxyisoquinolineRefChem:928569DTXCID40122730

Show more names

Papaverine Impurity DCetirizine Impurity 67Papaverine Hydrochloride - Impurity DPapaverine EP Impurity D (Papaveraldine)Papaverine Impurity 4 (Papaverine EP Impurity D)(6,7-Dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl) ketone

208-331-4(6,7-Dimethoxy-1-isoquinolyl) (3,4-dimethoxyphenyl) ketone(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanoneXanthaline;NSC 94266MLS001360484(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methanoneSMR001223913Ketone, 6,7-dimethoxy-1-isoquinolyl 3,4-dimethoxyphenyl

Database identifiers

CAS: 522-57-6
PubChem CID: 96932
DTXSID: DTXSID90200239
ChEMBL: CHEMBL205040
ChEBI: CHEBI:174754
UNII: L8825LX0F5
EC Number: 208-331-4
Nikkaji: J11.677G

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 66.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 26
Formal charge: 0
Complexity: 473

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Melting Point210 °C

Physical DescriptionSolid

Physicochemical properties

Melting point: 208 · 208-209°
Boiling point: 486.8 °C · 486.8°C (rough estimate)
Density: 1.2976 · 1.2976 (rough estimate)
refractive index: 1.58 · 1.5800 (estimate)
storage temp.: Refrigerator
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 2.04 · 2.04±0.40(Predicted)
color: Very Dark Brown
FDA UNII: 8825 LX0F5 · L8825LX0F5

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Applications

UsesPapaveraldine is an impurity of Papaverine (P190500), a smooth muscle relaxant found in opium. Vasodilator (cerebral).

Additional notes

DefinitionChEBI: Papaveraldine is a member of isoquinolines.

Related reactions

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Compound notes

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