chempirical

Berberine hydrochloride

C20H18ClNO4CAS 633-65-8371.82 g/mol

Open in Covalent MOL file
ON+OOOCl−
AcetalEther

Properties

Molecular formula
C20H18ClNO4
Molar mass
371.82 g/mol
Exact mass
371.0924 Da
Melting point
214 °C
logP
0.10Crippen estimate
Polar surface area
40.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

Not classified as hazardous under GHS by 4 ECHA notifiers. Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
633-65-8
SMILES
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey
VKJGBAJNNALVAV-UHFFFAOYSA-M
InChI
InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-, chloride (1:1)
  • Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-, chloride
  • Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-, chloride
  • Berberine, chloride
  • Berberinium chloride
  • NSC 646666
  • NSC 163088
  • Berberine IR
  • 16,17-Dimethoxy-5,7-dioxa-13λ5-azapentacyclo[11.8.0.0[2,10].0[4,8].0[15,20]]henicosa-1(21),2(10),3,8,13,15(20),16,18-octaen-13-ylium chloride
  • Berberine chloride

Work with Berberine hydrochloride

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Berberine2086-83-1Cation Berberine bisulfate633-66-9Salt Neutral berberine sulfate316-41-6Salt

Similar compounds

Palmatine chloride10605-02-488 % similar Palmatine3486-67-782 % similar Epiberberine6873-09-279 % similar Coptisine hydrochloride6020-18-478 % similar Coptisine sulfate1198398-71-873 % similar Columbamine3621-36-171 % similar Demethyleneberberine25459-91-069 % similar Dehydrocorydaline30045-16-052 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook