1-Brom-3,5-dimethyltricyclo[3.3.1.13,7]decan

1-Bromo-3,5-dimethyladamantane

HCID 98317CAS 941-37-7

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Grundinformationen

Standard-SMILES: CC12CC3CC(C)(C1)CC(Br)(C3)C2
InChIKey: QUCXLVDIVQWYJR-UHFFFAOYSA-N
Summenformel: C12H19Br
Durchschnittliche Molmasse: 243,18 g/mol
Monoisotopische Masse: 242,06701271

Namen und Bezeichner

Bevorzugter Name: 1-Bromo-3,5-dimethyladamantane
IUPAC: 1-bromo-3,5-dimethyladamantane
Lokaler Name: 1-Brom-3,5-dimethyltricyclo[3.3.1.13,7]decan
Englischer Name: 1-Bromo-3,5-dimethyladamantane
Summenformel: C12H19Br
Molmasse: 243.18

Namen und Synonyme

1-Bromo-3,5-dimethyladamantane941-37-7SE68KQ68T1UNII-SE68KQ68T11,3-dimethyl-5-bromoadamantane3,5-dimethyl-1-bromoadamantaneEINECS 213-378-9NSC-102293DTXSID00916495NSC 102293ADAMANTANE, 1-BROMO-3,5-DIMETHYL-Tricyclo(3.3.1.1(3,7)-)decane, 1-bromo-3,5-dimethyl-

Weitere Namen anzeigen

MeMantine IMpurity BMemantine impurity D1-Bromo-3,5-DimethylMeMantine Related CoMpound D(1r,3R,5S,7r)-1-bromo-3,5-dimethyladamantaneMemantine USP RC DAdamantane Impurity D1-Bromo-3,5-dimethyladamaHydrochloride intermediate

Tricyclo[3.3.1.1(3,7)-]decane, 1-bromo-3,5-dimethyl-TRICYCLO(3.3.1.1(SUP 3,7))DECANE, 1-BROMO-3,5-DIMETHYL-RefChem:75089DTXCID801345457213-378-9QUCXLVDIVQWYJR-UHFFFAOYSA-N1-bromo-3,5-dimethyl-adamantaneMFCD00077197

Datenbank-Bezeichner

CAS: 941-37-7
PubChem CID: 98317
DTXSID: DTXSID00916495
UNII: SE68KQ68T1
EC Number: 213-378-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 240

Physikochemische Eigenschaften

Siedepunkt: 201 °C · 201 °C (lit.)
Dichte: 1.224 g/mL · 1.224 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.52(lit.)
Flammpunkt: 228 °F · 228 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Sparingly), Dichloromethane (Slightly), Methanol (Slightly)
Aggregatzustand: Oil
Farbe: Colourless to Pale Yellow
Wichte: 1.224 · 1.224
BRN: 1927514 · 1927514
Major Application: pharmaceutical small molecule
InChI: InChI=1S/C12H19Br/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8H2,1-2H3
InChIKey: QUCXLVDIVQWYJR-UHFFFAOYSA-N
SMILES: C12(Br)CC3(C)CC(CC(C)(C3)C1)C2
CAS Datenbank: 941 · 941-37-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 89.3% (25 of 28) of all reports.

Warning

H315 (10.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 28 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 21-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/18951

Hazard Classes and CategoriesSkin Irrit. 2 (10.7%)

Sicherheitsdaten

wgk: 3
hs_code: 2903890002
risk_code: 34-36
hazard_code: C
safety_code: 26-27-36/37/39-45
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung1-Bromo-3,5-dimethyladamantane is a precursor substance of memantine and memantine hydrochloride (MH), which can be synthesised by direct amination with thiourea. MH is an FDA-approved first-line treatment for moderate to severe Alzheimer's disease.

Verwenden1-Bromo-3,5-dimethyladamantane was used in the one pot synthesis of 1,3-dicarbonyl adamantanes. It was also used in the synthesis of 3,5-dimethyladamantan-1-ol.