6,7-ジメトキシ-1-テトラロン

3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenone

HCID 266816

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 13575-75-2
標準SMILES: COc1cc2c(cc1OC)C(=O)CCC2
InChIKey: YNNJHKOXXBIJKK-UHFFFAOYSA-N
分子式: C12H14O3
平均分子量: 206.24 g/mol
単同位体質量: 206.09429431

名称と識別子

優先名称: 3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenone
IUPAC: 6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
現地名: 6,7-ジメトキシ-1-テトラロン
英語名: 6,7-Dimethoxy-1-tetralone
分子式: C12H14O3
分子量: 206.24

名称と別名

6,7-Dimethoxy-1-tetralone13575-75-2K5A3S85SQP3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenoneNSC-105617DTXSID20295810RefChem:1065759DTXCID20246948810-714-16,7-dimethoxy-3,4-dihydronaphthalen-1(2h)-one6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-oneMFCD00134100

名称をさらに表示

6,7-ジメトキシ-1-テトラロン6,7-ジメトキシ-3,4-ジヒドロナフタレン-1(2H)-オン4-dihydro-67-diMethoxy-6,7-Dimethoxy-1-tetralone 97%6,7-DIMETHOXY-1-TETRALONE, 97%%

1(2H)-Naphthalenone, 3,4-dihydro-6,7-dimethoxy-3,4-Dihydro-6,7-dimethoxynaphthalen-1(2H)-oneUNII-K5A3S85SQP6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-oneMLS0027038416,7-dimethoxy-3,4-dihydro-1(2H)-naphthalenoneNSC 1056176,7-dimethoxytetralin-1-one

データベース識別子

CAS: 13575-75-2
PubChem CID: 266816
DTXSID: DTXSID20295810
ChEMBL: CHEMBL1889024
UNII: K5A3S85SQP
EC Number: 810-714-1
Nikkaji: J337.952C

物性

構造計算による物性

XLogP: 2
極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 239

物理化学的性質

融点: 98 · 98-100 °C(lit.)
沸点: 358.3 · 358.3±42.0 °C(Predicted)
比重(密度): 1.14 · 1.140±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: 結晶性粉末または結晶
色: ホワイトからオフホワイト
InChI: 1S/C12H14O3/c1-14-11-6-8-4-3-5-10(13)9(8)7-12(11)15-2/h6-7H,3-5H2,1-2H3
InChIKey: YNNJHKOXXBIJKK-UHFFFAOYSA-N
SMILES: COc1cc2CCCC(=O)c2cc1OC
CAS データベース: 13575 · 13575-75-2(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
safety_code: 22-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用6,7-Dimethoxy-1-tetralone was used in the synthesis of 2-bromotetralones by undergoing bromination. It was also used as a precursor to quinolines with dopaminergic activity, naphthols with anti-inflammatory activity and benzophenanthridine alkaloids with antitumor activity.

一般的な説明6,7-Dimethoxy-1-tetralone reacts with 2-amino-4,5-dimethoxyacetophenone to form 5,6-dihydro-2,3,9,10-tetramethoxybenz[c]acridine.