2,3,4,5-テトラヒドロ-6-クロロ-1-フェニル-1H-3-ベンゾアゼピン-7,8-ジオール

SK&F 81297

HCID 1218CAS 71636-61-8

部分構造検索類似構造を探す

基本情報

標準SMILES: Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-UHFFFAOYSA-N
分子式: C16H16ClNO2
平均分子量: 289.75 g/mol
単同位体質量: 289.08695643

概要

9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is a benzazepine.

名称と識別子

優先名称: SK&F 81297
IUPAC: 9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
現地名: 2,3,4,5-テトラヒドロ-6-クロロ-1-フェニル-1H-3-ベンゾアゼピン-7,8-ジオール
英語名: (+/-)-6-CHLORO-7,8-DIHYDROXY-1-PHENYL-2,3,4,5-TETRAHYDRO-1H-3-BENZAZEPINE HYDROBROMIDE
分子式: C16H17BrClNO2
分子量: 370.67

名称と別名

71636-61-8Skf-81297SKF 81297SK&F 81297SKF81297SK&F-812979GBP09E08KDTXSID30438156-chloro-1-phenyl-2,3,4,5-tetrahydro-1h-3-benzazepine-7,8-diolSKF-81,297RefChem:183349DTXCID1023815

名称をさらに表示

2,3,4,5-テトラヒドロ-6-クロロ-1-フェニル-1H-3-ベンゾアゼピン-7,8-ジオール6-クロロ-1-フェニル-2,3,4,5-テトラヒドロ-1H-3-ベンゾアゼピン-7,8-ジオールsk&f81297(±)-6-Chloro-PBSKF 81297 hydrobromiSKF 81297 HYDROBROMIDE(+/-)-SKF-81297 HYDROBROMIDE(±)-6-Chloro-PB hydrobromide(+/-)-6-CHLORO-PB HYDROBROMIDE(+-)-6-CHLORO-PB HYDROBROMIDE (+-)-SKF-8 1297, HCL2,3,4,5-Tetrahydro-6-chloro-1-phenyl-1H-3-benzazepine-7,8-diol

9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol6-Chloro-2,3,4,5-tetrahydro-1-phenyl-1H-3-benzazepine-7,8-diol1H-3-Benzazepine-7,8-diol,6-chloro-2,3,4,5-tetrahydro-1-phenyl-UNII-9GBP09E08KGHWJEDJMOVUXEC-UHFFFAOYSA-N6-Chloro-PB hydrobromideLopac0_001162GTPL938

データベース識別子

CAS: 71636-61-8
PubChem CID: 1218
DTXSID: DTXSID3043815
ChEMBL: CHEMBL353335
ChEBI: CHEBI:91517
UNII: 9GBP09E08K
EC Number: 635-324-7
Nikkaji: J245.676A

物性

構造計算による物性

XLogP: 2.7
極性表面積: 52.5 Å²
水素結合供与体数: 3
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 20
形式電荷: 0
複雑度: 322

物理化学的性質

貯蔵温度: 4 °C · Desiccate at +4°C
溶解性: 2 O: · H2O: 1.7 mg/mL
外見: 個体
色: グレー
水溶解度: 2 O: · H2O: 1.7mg/mLDMSO: >10mg/mLethanol: 6.3mg/mL
InChI: 1S/C16H16ClNO2.BrH/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20;/h1-5,8,13,18-20H,6-7,9H2;1H
InChIKey: RMIJGBMRNYUZRG-UHFFFAOYSA-N
SMILES: Br[H].Oc1cc2C(CNCCc2c(Cl)c1O)c3ccccc3

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 39 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
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological ClassificationDrugs that bind to and activate dopamine receptors.

応用分野 · 1 件

使用(±)-6-Chloro-PB hydrobromide has been used as a dopamine D1 receptor (Drd1a) agonist to study the role of the drd1a-dopamine receptor inactivation of extracellular signalregulated protein kinase 1/2 (ERK1/2) in the wild-type and striatum of dopamine-depleted mice. It has also been used as a Drd1a agonist to identify the contribution of D1 (D1R)-like dopamine receptor signaling on learning and memory in Barnes maze in rats.