基本情報
- CAS
147497-32-3- 標準SMILES
O=C1NCCc2cc(Br)ccc21- InChIKey
FQPKKECSRKYXIZ-UHFFFAOYSA-N- 分子式
- C9H8BrNO
- 平均分子量
- 226.07 g/mol
- 単同位体質量
- 224.97892598
名称と識別子
- 優先名称
- 6-Bromo-3,4-dihydro-2H-isoquinolin-1-one
- IUPAC
- 6-bromo-3,4-dihydro-2H-isoquinolin-1-one
- 現地名
- 6-ブロモ-3,4-ジヒドロイソキノリン-1(2H)-オン
- 英語名
- 6-BROMO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE
- 分子式
- C9H8BrNO
- 分子量
- 226.07
名称と別名
6-Bromo-3,4-dihydro-2H-isoquinolin-1-oneRefChem:540839818-974-8147497-32-36-bromo-3,4-dihydroisoquinolin-1(2H)-one1(2H)-ISOQUINOLINONE, 6-BROMO-3,4-DIHYDRO-MFCD041148586-Bromo-3,4-dihydro-1(2H)-isoquinolinone6-bromo-1,2,3,4-tetrahydroisoquinolin-1-oneCHEMBL4565268SCHEMBL581700SCHEMBL1002712
名称をさらに表示
6-ブロモ-3,4-ジヒドロイソキノリン-1(2H)-オン6-ブロモ-3,4-ジヒドロ-1(2H)-イソキノリノン6-ブロモ-3,4-ジヒドロ-2H-イソキノリン-1-オン1,2,3,4-テトラヒドロ-6-ブロモイソキノリン-1-オン6-ブロモ-1,2,3,4-テトラヒドロイソキノリン-1-オン6-BROMO-3,4-1(1H)-ISOQUINOLINONE6-BROMO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ON6-BROMO-3,4-DIHYDRO-1(1H)-ISOQUINOLINONE6-BroMo-1-oxo-1,2,3,4-tetrahydroisoquinoline1(2H)-Isoquinolinone, 6-bromo-3,4-dihydro- , 97%min
DTXSID10619066FQPKKECSRKYXIZ-UHFFFAOYSA-NCS-D0456BDBM50503861AKOS015900182EBC-610867FS-2432PB27642
データベース識別子
- CAS
147497-32-3- PubChem CID
- 21865450
- DTXSID
DTXSID10619066- ChEMBL
CHEMBL4565268- EC Number
- 818-974-8
- Nikkaji
- J3.151.680C
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 29.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 195
物理化学的性質
- 融点
- 170 · 170.0-173.1 °C
- 沸点
- 453.3 · 453.3±45.0 °C(Predicted)
- 比重(密度)
- 1.559 · 1.559±0.06 g/cm3(Predicted)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 外見
- powder
- 酸解離定数(Pka)
- 14.22 · 14.22±0.20(Predicted)
- 色
- Yellow
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Warning
H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 4 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 CategoriesAcute Tox. 4 (50%)
安全データ
- hs_code
- 2933499090
化学と産業
応用分野
使用6-bromo-3,4-dihydroisoquinolin-1(2H)-one is an intermediate used in the synthesis of benzolactams as dopamine D3 receptor ligands.IT is also used in the synthesis of new, selective 3-aminopyrazole based MK2-inhibitors that was proved to inhibit intracellular phosphorylation of hsp27 as well as LPS-induced TNFα release in cells.
上流・下流製品情報
上流原料
関連反応
48 件
化合物ノート
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