4-methylquinoline

• ChemBase编号: 70250
• 分子式: C10H9N
• 平均质量: 143.18516
• 单一同位素质量: 143.07349929
• SMILES: n1ccc(C)c2ccccc12
• Canonical SMILES: Cc1ccnc2c1cccc2
• InChI: InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3
• InChIKey: MUDSDYNRBDKLGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylquinoline
• IUPAC传统名: 4-methylquinoline
• 别名: 勒皮啶; 4-甲基喹啉; 勒皮啶; 4-甲基喹啉; Lepidine; Lepidine; 4-Methylquinoline; Lepidine; 4-Methylquinoline; 4-Methylquinoline

登记号

• CAS号: 491-35-0
• EC号: 207-734-2
• MDL号: MFCD00006784
• Beilstein号: 110926
• 默克索引号: 145441
• PubChem SID: 24849728; 24902071; 162035973
• PubChem CID: 10285
• CHEBI ID: 48983
• CHEMBL: 9734
• Chemspider ID: 13854818
• 美国药典/FDA物质标识码: 116169T3O8
• 维基百科标题: Lepidine
• 欧洲委员会编号: 488
• Flavis Number: 14.002

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.4489071
• LogD (pH = 7.4): 2.6411412
• Log P: 2.644322
• 摩尔折射率: 45.0205 cm^3
• 极化性: 18.841845 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Colorless or yellow liquid
• 熔点: 9–10 °C; 9-10 °C(lit.); 9-10°C; 9-10°C
• 沸点: 260-263°C; 261–263 °C; 261-263 °C(lit.); 261-263°C
• 闪点: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• 密度: 1.083; 1.083 g/ml; 1.083 g/mL at 25 °C(lit.)
• 折射率: 1.6200; n20/D 1.620(lit.)

安全信息

• 保存注意事项: IRRITANT; Irritant/Light Sensitive; Light Sensitive
• RTECS编号: OH0316000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; 36/38-68
• 安全公开号: 23-26-36/37; 26-36
• TSCA收录: false; 是
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H341-H315-H319
• GHS警示性声明: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥99%; 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C10H9N

详细说明

MP Biomedicals - 05202724

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 158283

包装
25, 100 g in glass bottle

Sigma Aldrich - W513903

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum

参考文献

• Lepidine and similar compounds can be alkylated at the 2-position by free radicals generated by the action of t-butyl hydroperoxide and a salt of Fe(II) on a primary or secondary alkyl iodide: Acta Chem. Scand., 43, 995 (1989). Similarly, 2-formylation can be achieved in high yield using 1,3,5-trioxane in the presence of TFA, t-BuOOH and FeSO₄ in acetonitrile: J. Org. Chem., 51, 536 (1986).