3-Methylisoquinoline (HCID 14306)

名称と識別子

優先名称: 3-Methylisoquinoline
IUPAC: 3-methylisoquinoline
現地名: 3-メチルイソキノリン
英語名: 3-Methylisoquinoline
分子式: C10H9N
分子量: 143.19

名称と別名

3-MethylisoquinolineIsoquinoline, 3-methyl-NSC 475UNII-4QUO6NYB5J4QUO6NYB5JNSC 4619EINECS 214-412-5BRN 0110357AI3-61888NSC-475NSC-4619METHYLISOQUINOLINE, 3-

名称をさらに表示

3-メチルイソキノリン3-メチルイソキノリン, IN ISOOCTANE (1000ΜG/ML)3-methyl-isoquinolin3-(Bromomethyl)isoquinoline3-Methylisoquinoline in isooctane3-METHYLISOQUINOLINE ISO 9001：2015 REACH

DTXSID20751805-20-07-00410 (Beilstein Handbook Reference)Isoquinoline, 3methylRefChem:94922DTXCID6033297214-412-5FVVXWRGARUACNW-UHFFFAOYSA-NInChI=1/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H

データベース識別子

CAS: 1125-80-0
PubChem CID: 14306
DTXSID: DTXSID2075180
ChEMBL: CHEMBL191667
ChEBI: CHEBI:181429
UNII: 4QUO6NYB5J
EC Number: 214-412-5
Nikkaji: J43.385C

物性

構造計算による物性

XLogP: 2.7
極性表面積: 12.9 Å²
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: 11
形式電荷: 0
複雑度: 133

実験および物理化学的性質

Vapor Pressure0.00952 [mmHg]

Kovats Retention Index1322；1313

物理化学的性質

融点: 63 · 63-65 °C(lit.)
沸点: 251 °C · 251 °C(lit.)
比重(密度): 1.0584 · 1.0584 (estimate)
屈折率: 1.6152 · 1.6152 (estimate)
酸解離定数(Pka): 5.66 · 5.66±0.30(Predicted)
水溶解度: 919 mg/L · 919mg/L(20℃)
InChI: 1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3
InChIKey: FVVXWRGARUACNW-UHFFFAOYSA-N
SMILES: Cc1cc2ccccc2cn1
CAS データベース: 1125 · 1125-80-0(CAS DataBase Reference)
NISTの化学物質情報: 3 · Isoquinoline, 3-methyl-(1125-80-0)
EPAの化学物質情報: 3 · Isoquinoline, 3-methyl- (1125-80-0)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 52 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazards SummaryAn irritant; [Sigma-Aldrich MSDS] See Quinoline.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
rtecs: NX2000000
hs_code: 29334900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
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

応用分野

説明The metabolites of 3-methylisoquinoline were separated by adsorption and reversed-phase high-performance liquid chromatography (HPLC).

使用3-Methylisoquinoline was used to prepare 3-aminoisoquinoline.

上流・下流製品情報

上流原料

下流製品

3-(Bromomethyl)isoquinoline

サプライヤー50 社

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

Suzhou Victorypharm Co.,Ltd.+86-13916956214 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

3-メチルイソキノリン

基本情報