Brucine hydrochloride

C₂₃H₂₇ClN₂O₄CAS 5786-96-9430.93 g/mol

Open in Covalent MOL file

Alkene Amide Ether Lactam Tertiary amine

Properties

Molecular formula: C₂₃H₂₇ClN₂O₄
Molar mass: 430.93 g/mol
Exact mass: 430.1659 Da
logP: 2.53Crippen estimate
Polar surface area: 51.2 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 2
Stereocentres: R, S, S, R, R, Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled100% of notifiers
H371 May cause damage to organs100% of notifiers
H412 Harmful to aquatic life with long lasting effects100% of notifiers

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

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P304+P340, P305+P351+P338, P308+P316, P316, P321, P330, P337+P317, P403+P233, P405, P501

Identifiers

CAS number

5786-96-9

SMILES

COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43.Cl

InChIKey

LOAGDNZFQUISCJ-SUJBTXFYSA-N

InChI

InChI=1S/C23H26N2O4.ClH/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;1H/t13-,18-,19-,21-,22-,23+;/m0./s1

Weigh it out

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

Names and synonyms

3 names

Strychnidin-10-one, 2,3-dimethoxy-, hydrochloride (1:1)
Brucine, monohydrochloride
Strychnidin-10-one, 2,3-dimethoxy-, monohydrochloride

Work with Brucine 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.

Brucine dihydrate145428-94-0Hydrate Brucine357-57-3Free base Brucine sulfate4845-99-2Salt Brucine sulfate heptahydrate60583-39-3Salt

Similar compounds

Strychnine hydrochloride1421-86-975 % similar Strychnine57-24-970 % similar Strychnine sulfate60-41-363 % similar Strychnine nitrate66-32-061 % similar Cacotheline561-20-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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