Brucine dihydrate

C₂₃H₃₀N₂O₆CAS 145428-94-0430.50 g/mol

Open in Covalent MOL file

Alkene Amide Ether Lactam Tertiary amine

Properties

Molecular formula: C₂₃H₃₀N₂O₆
Molar mass: 430.50 g/mol
Exact mass: 430.2104 Da
logP: 0.46Crippen estimate
Polar surface area: 114.2 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 2
Stereocentres: R, S, R, R, S, Sin SMILES atom order

Hazards

Danger

H300 Fatal if swallowed50% of notifiers
H301 Toxic if swallowed50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H330 Fatal if inhaled50% of notifiers
H331 Toxic if inhaled50% of notifiers
H371 May cause damage to organs50% of notifiers
H412 Harmful to aquatic life with long lasting effects100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P304+P340, P305+P351+P338, P308+P316, P316, P320, P321, P330, P337+P317, P403+P233, P405, P501

Identifiers

CAS number

145428-94-0

SMILES

COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC.O.O

InChIKey

VWLBJWIPYIYRBM-FIMIILAWSA-N

InChI

InChI=1S/C23H26N2O4.2H2O/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;2*1H2/t13-,18-,19-,21-,22-,23+;;/m0../s1

Weigh it out

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

Work with Brucine dihydrate

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.

Brucine357-57-3Anhydrous Brucine sulfate4845-99-2Salt Brucine hydrochloride5786-96-9Salt Brucine sulfate heptahydrate60583-39-3Salt

Similar compounds

Strychnine57-24-969 % similar Strychnine hydrochloride1421-86-969 % similar Strychnine sulfate60-41-363 % similar Strychnine nitrate66-32-060 % similar Cacotheline561-20-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook