基本情報
- CAS
17157-12-9- 標準SMILES
c1ccc2cnccc2c1- InChIKey
AWJUIBRHMBBTKR-UHFFFAOYSA-N- 分子式
- C9H7N
- 平均分子量
- 129.16 g/mol
概要
Isoquinoline is an ortho-fused heteroarene that is a benzopyridine in which the N atom not directly attached to the benzene ring. It is a member of isoquinolines, a mancude organic heterobicyclic parent, an azaarene and an ortho-fused heteroarene.
名称と識別子
- 優先名称
- Isoquinoline
- IUPAC
- isoquinoline
- 現地名
- イソキノリン‐D7
- 英語名
- ISOQUINOLINE-D7
- 分子式
- C9H7N
- 分子量
- 129.16
名称と別名
ISOQUINOLINE119-65-32-Benzazine2-AzanaphthaleneLeucolinebeta-QuinolineIsochinolinBenzo[c]pyridine3,4-BenzopyridineBenzo(c)pyridineFEMA No. 2978DTXSID2047644
名称をさらに表示
イソキノリン‐D7イソキノリン-d７ISOQUINOLINE-D7D7-isoquinolineIsoquinolinepropane-D7
JGX76Y85M6NSC-3395DTXCID0027644CHEBI:16092RefChem:792283204-341-87-methoxy-1,6-dimethylisoquinoline-5,8-dione2-Benzanine
データベース識別子
- CAS
17157-12-9- ChEMBL
CHEMBL12315- ChEBI
CHEBI:16092- UNII
- JGX76Y85M6
- EC Number
- 204-341-8
- Nikkaji
- J43.394B
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 12.9 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 111
実験および物理化学的性質
Chemical Classes
Nitrogen Compounds -> Quinolines
Waste-water effluent contaminant
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesAngular frequency
LogP
2.08
2.08
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.097-1.103
Flavoring AgentsEU Flavoring substances
Solubility
4.52 mg/mL at 25 °C
Slightly soluble in water
Soluble (in ethanol)
Boiling Point
242.00 to 243.00 °C. @ 760.00 mm Hg
242-243 °C
Melting Point25.5 - 26 °C
Refractive Index1.621-1.627
Physical Description
Liquid
Liquid or hygroscopic solid with a pungent odor like anise oil mixed with benzaldehyde; mp = 26.48 deg C; [Merck Index] Light brown; mp = 24-28 deg C; [Acros Organics MSDS]
Solid
Colourless liquid, hygroscopic platelets when solid; Heavy-sweet balsamic, herbaceous aroma
物理化学的性質
- 貯蔵温度
- -20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
- 溶解性
- アセトン（微量）、酢酸エチル（微量）
- 外見
- 個体
- 色
- 黄色から濃い黄色の低融点
- 安定性
- Light Sensitive
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1677) of reports.
Danger
H302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1677 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
危険有害性情報
Regulatory Information
Chemical: Isoquinoline
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Isoquinoline is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Isoquinoline are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 07-01-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/5236
Isoquinoline: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] An irritant; Highly toxic by skin absorption; Harmful by ingestion; [Acros Organics MSDS] See Quinoline.
Hazard Classes and Categories
Acute Tox. 4 (> 99.9%)
Acute toxicity (Oral) - Category 4
毒性情報
USGS Health-Based Screening Levels for Evaluating Water-Quality
Isoquinoline
Waste-water effluent contaminant
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
化学と産業
薬理情報
Metabolism/MetabolitesIsoquinoline has known human metabolites that include isoquinoline N-oxide.
Cellular LocationsCytoplasm
用途と製造
UsesPresent in coal tar; Used to make dyes, insecticides, antimalarials, and rubber accelerators; [Merck Index] Used as flavoring agent or adjuvant; [FDA]
U.S. Production2023: 25,000,000 - <75,000,000 lb
Industry UsesCatalyst
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Plastics Material and Resin Manufacturing
Isoquinoline: ACTIVE
応用分野
使用Isoquinoline-d7 (CAS# 17157-12-9) is a useful isotopically labeled research compound.
上流・下流製品情報
上流原料
サプライヤー11 社
盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
玺标（上海）科技有限公司18512111473 18512111473 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
康姆芘法思（上海）生物科技有限公司021-65232103 17602124823 · [email protected]
成都思天德生物科技有限公司028-83243028 19136088901 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
康姆芘法思（上海）生物科技有限公司021-65232103 17602124823 · [email protected]
南京昊绿生物科技有限公司025-84622273 17361806303 · [email protected]
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…