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-]- InChIKey
ARXXVGWZTGMMTQ-UHFFFAOYSA-M- Molecular formula
- C24H34BrN2O4+
- Average molar mass
- 494.4 g/mol
- Monoisotopic mass
- 493.1702
Names & identifiers
- Preferred name
- Hemicholine
- IUPAC
- 2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol bromide
- English name
- HEMICHOLINIUM-3
- Molecular formula
- C24H34N2O4.2Br
- Molecular weight
- 574.351
Names & synonyms
SMR000058619MLS000028391HemicholineNSC-527583Opera_ID_286HC 3REGID_for_CID_6852385HMS2232A14HMS3370P05NSC527583NCGC00180943-012-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol;bromide
Show more names
Dibromidehc-3hemicholiniumbromidehemicholinium-3bromidehemicholiniumdibromidehemicholinium-3dibromideHemicholinium 3, 10 mM in DMSO2,2'-(4,4'-biphenylene)bis(2-hydroxy-4,4-dimethylmorpholinium) dibromide2,2’-(4,4’-biphenylylene)bis(2-hydroxy-4,4-dimethyl-morpholiniudibromide
2,2'-(4,4'-Biphenylene)bis(2-hydroxy-4,4-dimethylmorpholinium bromide)WLN: T6K DOTJ A1 A1 CQ CR DR D-CT6K DOTJ A1 A1 CQ & Q 2 & EMorpholinium,2'-(4,4'-biphenylylene)bis[2-hydroxy-4,4-dimethyl-, dibromideMorpholinium,2'-[1,1'-biphenyl]-4,4'-diylbis[2-hydroxy-4,4-dimethyl-, dibromide
Database identifiers
Properties
Computed structural properties
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 1
- Complexity
- 544
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
- 65 NY3I7ZD0 · 65NY3I7ZD0
- EPA Substance Registry System
- 2 · Morpholinium, 2,2'-[1,1'-biphenyl]-4,4'-diylbis[2-hydroxy-4,4-dimethyl-, dibromide (312-45-8)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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
- target organs
- Respiratory system
- Hazard statements
- H301+H311+H331-H315-H319-H335
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P310-P302+P352+P312-P304+P340+P311-P305+P351+P338
Chemistry & industry
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]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
Related reactions
0 records
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Compound notes
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