1-브로모-3,5-디메틸아다만탄

1-Bromo-3,5-dimethyladamantane

HCID 98317CAS 941-37-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC12CC3CC(C)(C1)CC(Br)(C3)C2
InChIKey: QUCXLVDIVQWYJR-UHFFFAOYSA-N
분자식: C12H19Br
평균 분자량: 243.18 g/mol
단동위원소 질량: 242.06701271

이름 및 식별자

우선 이름: 1-Bromo-3,5-dimethyladamantane
IUPAC: 1-bromo-3,5-dimethyladamantane
현지명: 1-브로모-3,5-디메틸아다만탄
영어명: 1-Bromo-3,5-dimethyladamantane
분자식: C12H19Br
분자량: 243.18

이름 및 동의어

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-

이름 더 보기

1-브로모-3,5-디메틸아다만탄MeMantine 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 5
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 240

물리화학적 성질

끓는 점: 201 °C · 201 °C (lit.)
밀도: 1.224 g/mL · 1.224 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.52(lit.)
인화점: 228 °F · 228 °F
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 디클로로메탄(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 기름
색상: 무색~담황색
Specific Gravity: 1.224 · 1.224
BRN: 1927514 · 1927514
주요 응용: 소분자 약용
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

화학적 성질

Clear Colorless Oil

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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

Hazard Classes and CategoriesSkin Irrit. 2 (10.7%)

안전 데이터

wgk: 3
HS 번호: 2903890002
risk_code: 34-36
hazard_code: C
safety_code: 26-27-36/37/39-45
위험 등급: IRRITANT
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

개요1-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.

용도1-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.