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4303-88-2 molecular structure
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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 and InChIs

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

Cite this record

CBID:103298 http://www.chembase.cn/molecule-103298.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
4303-88-2
EC Number
224-317-0
MDL Number
MFCD00011977
PubChem SID
162090932
PubChem CID
197807

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 197807 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.673277  H Acceptors
H Donor LogD (pH = 5.5) -2.5955584 
LogD (pH = 7.4) -2.554449  Log P -2.5961115 
Molar Refractivity 70.7263 cm3 Polarizability 23.411072 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
186-188 °C(lit.) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
QF2945000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
23/24/25-36/37/38 expand Show data source
Safety Statements
22-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H331-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H18BrNO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02151232 external link
Reduces levels of brain acetylcholine
Purity: 99%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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