CAS 941-37-7 1-Bromo-3,5-dimethyladamantane (HCID 98317)

Names & identifiers

Preferred name: 1-Bromo-3,5-dimethyladamantane
IUPAC: 1-bromo-3,5-dimethyladamantane
English name: 1-Bromo-3,5-dimethyladamantane
Molecular formula: C12H19Br
Molecular weight: 243.18

Names & synonyms

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-

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 5
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 240

Physicochemical properties

Boiling point: 201 °C · 201 °C (lit.)
Density: 1.224 g/mL · 1.224 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.52(lit.)
Flash point: 228 °F · 228 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform (Sparingly), Dichloromethane (Slightly), Methanol (Slightly)
form: Oil
color: Colourless to Pale Yellow
Specific Gravity: 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 DataBase Reference: 941 · 941-37-7(CAS DataBase Reference)
FDA UNII: 68 KQ68T1 · SE68KQ68T1
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: C
Risk Statements: 34 · 34-36
Safety Statements: 26 · 26-27-36/37/39-45
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2903890002 · 2903890002
Storage Class: 10 · 10 - Combustible liquids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

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

Hazard Classes and CategoriesSkin Irrit. 2 (10.7%)

Safety data

wgk: 3
hs_code: 2903890002
risk_code: 34-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: C
safety_code: 26-27-36/37/39-45
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
Hazard statements: H302
REACH Registrations: Active
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 3 items

Uses1-Bromo-3,5-dimethyladamantane (cas# 941-37-7) is a compound useful in organic synthesis.

Description1-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.

Uses1-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.