Brucine

C₂₃H₂₆N₂O₄CAS 357-57-3394.47 g/mol

Open in Covalent MOL file

Alkene Amide Ether Lactam Tertiary amine

Properties

Molecular formula: C₂₃H₂₆N₂O₄
Molar mass: 394.47 g/mol
Exact mass: 394.1893 Da
Melting point: 178 °C
Boiling point: 470 °C
pKa: 6.04, 8.28 (25 °C)
logP: 2.11Crippen 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

H300 Fatal if swallowedAcute toxicity, oral
H330 Fatal if inhaledAcute toxicity, inhalation
H412 Harmful to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 614-006-00-1), via PubChem.

Precautionary statements

P260, P264, P270, P271, P273, P284, P301+P316, P304+P340, P316, P320, P321, P330, P403+P233, P405, P501

Identifiers

CAS number

357-57-3

SMILES

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

InChIKey

RRKTZKIUPZVBMF-IBTVXLQLSA-N

InChI

InChI=1S/C23H26N2O4/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/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

6 names

Strychnidin-10-one, 2,3-dimethoxy-
4,6-Methano-6H,14H-indolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline, strychnidin-10-one deriv.
2,3-Dimethoxystrychnidin-10-one
2,3-Dimethoxystrychnine
(-)-Brucine
l-Brucine

Work with Brucine

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 Boiling point under vacuumAt any pressure, from its normal boiling point 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 Brucine sulfate4845-99-2Salt Brucine hydrochloride5786-96-9Salt Brucine sulfate heptahydrate60583-39-3Salt

Similar compounds

Strychnine57-24-972 % similar Strychnine hydrochloride1421-86-972 % similar Strychnine sulfate60-41-365 % similar Strychnine nitrate66-32-063 % similar Cacotheline561-20-633 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia