chempirical

9-Demethoxy-9-hydroxyberberinium chloride

C19H16ClNO4CAS 15401-69-1357.79 g/mol

Open in Covalent MOL file
ONOOOHCl
AcetalEther

Properties

Molecular formula
C19H16ClNO4
Molar mass
357.79 g/mol
Exact mass
357.0768 Da
Melting point
245 °C (decomposes)
logP
3.34Crippen estimate
Polar surface area
49.7 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Identifiers

CAS number
15401-69-1
SMILES
COc1ccc2cc3n(cc-2c1=O)CCc1cc2c(cc1-3)OCO2.Cl
InChIKey
GYFSYEVKFOOLFZ-UHFFFAOYSA-N
InChI
InChI=1S/C19H15NO4.ClH/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21;/h2-3,6-9H,4-5,10H2,1H3;1H

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Names and synonyms

6 names
  • Benzo[G]-1,3-benzodioxolo[5,6-A]quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-, chloride (1:1)
  • Berbinium, 7,8,13,13a-tetradehydro-9-hydroxy-10-methoxy-2,3-(methylenedioxy)-, chloride
  • Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-, chloride
  • Berberrubine chloride
  • 9-Berberoline chloride
  • Beroline chloride

Work with 9-Demethoxy-9-hydroxyberberinium chloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Berberine2086-83-135 % similar Epiberberine6873-09-235 % similar Neutral berberine sulfate316-41-632 % similar (±)-Fargesin31008-19-232 % similar Berberine bisulfate633-66-932 % similar Dicentrine517-66-831 % similar Canadine522-97-431 % similar Noscapine hydrochloride912-60-730 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

N-(4-Chloro-2,5-dimethoxyphenyl)-3-hydroxy-2-naphthalenecarboxamide4273-92-1 Indomethacin53-86-1 N-(5-Chloro-2,4-dimethoxyphenyl)-3-hydroxy-2-naphthalenecarboxamide92-72-8

Elsewhere

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