Basic information
- CAS
312-45-8- Standard SMILES
C[N+]1(C)CCOC(O)(c2ccc(-c3ccc(C4(O)C[N+](C)(C)CCO4)cc3)cc2)C1.[Br-].[Br-]- InChIKey
OPYKHUMNFAMIBL-UHFFFAOYSA-L- Molecular formula
- C24H34Br2N2O4
- Average molar mass
- 574.3 g/mol
- Monoisotopic mass
- 572.08853
Names & identifiers
- Preferred name
- 2,2'-(4,4'-Biphenylene)bis(2-hydroxy-4,4-dimethylmorpholinium) dibromide
- IUPAC
- 2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol dibromide
- English name
- HEMICHOLINIUM-3
- Molecular formula
- C24H34N2O4.2Br
- Molecular weight
- 574.351
Names & synonyms
2,2'-(4,4'-Biphenylene)bis(2-hydroxy-4,4-dimethylmorpholinium) dibromideMorpholinium, 2,2'-(1,1'-biphenyl)-4,4'-diylbis(2-hydroxy-4,4-dimethyl-, bromide (1:2)Morpholinium, 2,2'-[1,1'-biphenyl]-4,4'-diylbis[2-hydroxy-4,4-dimethyl-, bromide (1:2)RefChem:440132312-45-8HEMICHOLINIUM 3Hemicholinium bromideHemicholinium dibromideHemicholineHemicholinium-3 bromideHC-3Hemicholinium 3 dibromide
Show more names
Dibromidehemicholiniumbromidehemicholinium-3bromidehemicholiniumdibromidehemicholinium-3dibromideHemicholinium 3, 10 mM in DMSO2,2’-(4,4’-biphenylylene)bis(2-hydroxy-4,4-dimethyl-morpholiniudibromide
Hemicholinium-3 dibromide2,2'-([1,1'-biphenyl]-4,4'-diyl)bis(2-hydroxy-4,4-dimethylmorpholin-4-ium) bromide65NY3I7ZD0MFCD00011978Morpholinium, 2,2'-(1,1'-biphenyl)-4,4'-diylbis(2-hydroxy-4,4-dimethyl-, dibromideMorpholinium, 2,2'-[1,1'-biphenyl]-4,4'-diylbis[2-hydroxy-4,4-dimethyl-, dibromideHemicholinium 3 dibromide; Hemicholinium bromide; Hemicholinium dibromide; Hemicholinium-3 bromide[3H]hemicholinium-3
Properties
Computed structural properties
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 544
Experimental & physicochemical properties
Collision Cross Section221.7 Ų [M]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 180 °; · 180°; mp 226- 228° (dec)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 1.3 mg/mL · ethanol: 1.3 mg/mL
- form
- solid
- color
- white
- Water Solubility
- 33.33 mg/mL · Water : 33.33 mg/mL (58.03 mM; Need ultrasonic)
- Merck
- 13 · 13,4660
- BRN
- 5704458 · 5704458
- 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
- SMILES
- [Br-].[Br-].C[N+]1(C)CCOC(O)(C1)c2ccc(cc2)-c3ccc(cc3)C4(O)C[N+](C)(C)CCO4
- FDA UNII
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- QF2450000
- ridadr
- UN 2811 6.1/PG 2
- Toxicity
- LD50 i.p. in female mice: 0.048-0.082 mg/kg (DiAugustine, Haarstad)
- risk_code
- 23/24/25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- hazard_class
- 6.1(b)
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- III
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationMorpholinium, 2,2'-[1,1'-biphenyl]-4,4'-diylbis[2-hydroxy-4,4-dimethyl-, bromide (1:2): INACTIVE
Applications
UsesAcetylcholine stores depletor
UsesHemicholinium-3 has been used in the preparation of Krebs-HC-3 buffer to study its effects on choline uptake and choline acetyltransferase activity in differentiated human neuroblastoma (SK-N-SH) cells.
UsesResearch tool as cholinergic probe, to deplete acetylcholine stores.
Suppliers23 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
苏州景皓生物科技有限公司18136139868; 18136139868 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
怀化市冰峰化工有限公司0745-2866851 17711757908 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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