2-hydroxy-2-{4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl}-4,4-dimethylmorpholin-4-ium dibromide

• ChemBase ID: 127655
• Molecular Formular: C24H34Br2N2O4
• Molecular Mass: 574.34576
• Monoisotopic Mass: 572.08853158
• SMILES: [Br-].[Br-].OC1(OCC[N+](C)(C)C1)c1ccc(cc1)c1ccc(cc1)C1(O)OCC[N+](C)(C)C1
• Canonical SMILES: OC1(OCC[N+](C1)(C)C)c1ccc(cc1)c1ccc(cc1)C1(O)OCC[N+](C1)(C)C.[Br-].[Br-]
• InChI: InChI=1S/C24H34N2O4.2BrH/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24;;/h5-12,27-28H,13-18H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: OPYKHUMNFAMIBL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-{4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl}-4,4-dimethylmorpholin-4-ium dibromide
• IUPAC Traditional name: 2-hydroxy-2-{4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl}-4,4-dimethylmorpholin-4-ium dibromide
• Synonyms: 2,2′-(4,4′-Biphenylene)bis(2-hydroxy-4,4-dimethylmorpholinium bromide); Hemicholinium-3; hemicholinium bromide; 2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol; Hemicholinium-3

Database IDs

• CAS Number: 312-45-8
• EC Number: 206-227-3
• MDL Number: MFCD00011978
• Beilstein Number: 5704458
• PubChem SID: 24278169; 162221973
• PubChem CID: 9399
• CHEMBL: 268697
• Chemspider ID: 9029
• Wikipedia Title: Hemicholinium-3

CALCULATED PROPERTIES

• Acid pKa: 9.356172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.5170956
• LogD (pH = 7.4): -5.4319444
• Log P: -5.5182433
• Molar Refractivity: 140.5308 cm^3
• Polarizability: 47.443604 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: ethanol: soluble1.3 mg/mL; H2O: soluble10 mg/mL
• Apperance: white solid

Safety Information

• RTECS: QF2450000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥95% (HPLC)
• Salt Data: Bromide

DETAILS

Sigma Aldrich - H108

Biochem/physiol Actions
Potent and selective choline uptake blocker.