Berberine bisulfate

C₂₀H₁₉NO₈SCAS 633-66-9433.43 g/mol

Open in Covalent MOL file

Acetal Ether

Properties

Molecular formula: C₂₀H₁₉NO₈S
Molar mass: 433.43 g/mol
Exact mass: 433.0831 Da
Melting point: 274–275 °C (decomposes)
logP: 2.10Crippen estimate
Polar surface area: 118.2 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin97.5% of notifiers
H332 Harmful if inhaled97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

633-66-9

SMILES

COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.O=S(=O)([O-])O

InChIKey

JISRTQBQFQMSLG-UHFFFAOYSA-M

InChI

InChI=1S/C20H18NO4.H2O4S/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;1-5(2,3)4/h3-4,7-10H,5-6,11H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1

Weigh it out

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

Names and synonyms

7 names

Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9,10-dimethoxy-, sulfate (1:1)
Berbinium, 7,8,13,13a-tetradehydro-9,10-dimethoxy-2,3-(methylenedioxy)-, sulfate (1:1)
Berberine sulfate
Berberine sulfate (1:1)
Berberine hydrogen sulfate
NSC 150444
Berberine hemisulfate

Work with Berberine bisulfate

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 hydrochloride633-65-8Salt Neutral berberine sulfate316-41-6

Similar compounds

Palmatine3486-67-770 % similar Epiberberine6873-09-268 % similar Palmatine chloride10605-02-467 % similar Columbamine3621-36-165 % similar Demethyleneberberine25459-91-063 % similar Coptisine sulfate1198398-71-863 % similar Coptisine hydrochloride6020-18-460 % similar Dehydrocorydaline30045-16-046 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook