2-hydroxy-4,4-dimethyl-2-phenylmorpholin-4-ium bromide

• ChemBase ID: 103298
• Molecular Formular: C12H18BrNO2
• Molecular Mass: 288.18082
• Monoisotopic Mass: 287.05209082
• SMILES: [Br-].C[N+]1(C)CCOC(O)(C1)c1ccccc1
• Canonical SMILES: OC1(OCC[N+](C1)(C)C)c1ccccc1.[Br-]
• InChI: InChI=1S/C12H18NO2.BrH/c1-13(2)8-9-15-12(14,10-13)11-6-4-3-5-7-11;/h3-7,14H,8-10H2,1-2H3;1H/q+1;/p-1
• InChIKey: VQGRNOCAQVTQAI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4,4-dimethyl-2-phenylmorpholin-4-ium bromide
• IUPAC Traditional name: 2-hydroxy-4,4-dimethyl-2-phenylmorpholin-4-ium bromide
• Synonyms: 4,4-Dimethyl-2-hydroxy-2-phenylmorpholinium bromide; Hemicholinium-15; 4,4-Dimethyl-2-hydroxy-2-phenyl-morpholinium bromide; HEMICHOLINIUM-15; 4,4-二甲基-2-羟基-2-苯基吗啉鎓溴化物; 密胆碱-15

Database IDs

• CAS Number: 4303-88-2
• EC Number: 224-317-0
• MDL Number: MFCD00011977
• PubChem SID: 162090932
• PubChem CID: 197807

CALCULATED PROPERTIES

• Acid pKa: 9.673277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5955584
• LogD (pH = 7.4): -2.554449
• Log P: -2.5961115
• Molar Refractivity: 70.7263 cm^3
• Polarizability: 23.411072 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-188 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QF2945000
• 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: 22-26-36/37/39-45
• 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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C12H18BrNO2

DETAILS

MP Biomedicals - 02151232

Reduces levels of brain acetylcholine
Purity: 99%