2,3-dimethyl-1H-indole

• ChemBase编号: 74535
• 分子式: C10H11N
• 平均质量: 145.20104
• 单一同位素质量: 145.08914936
• SMILES: [nH]1c(c(c2c1cccc2)C)C
• Canonical SMILES: Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C10H11N/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6,11H,1-2H3
• InChIKey: PYFVEIDRTLBMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-1H-indole
• IUPAC传统名: 1H-indole, 2,3-dimethyl-
• 别名: 2,3-二甲基吲哚; 2,3-Dimethylindole; NSC 24936; 2,3-Dimethylindole; 2,3-Dimethyl-1H-indole; 2,3-DIMETHYLINDOLE TECHNICAL GRADE

登记号

• CAS号: 91-55-4; 875-79-6
• EC号: 202-076-2
• MDL号: MFCD00005617
• Beilstein号: 116662
• PubChem SID: 162039454; 24847431
• PubChem CID: 7053

理论计算性质

• Acid pKa: 17.578394
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 2.7849905
• LogD (pH = 7.4): 2.7849905
• Log P: 2.7849905
• 摩尔折射率: 47.3354 cm^3
• 极化性: 19.183853 Å^3
• 极化表面积: 15.79 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

• 熔点: 105-107 °C(lit.); 105-107°C; 105-107°C
• 沸点: 285 °C(lit.); 285°C; 285°C/750mm

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon
• RTECS编号: NL7185000
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97%; 97%
• 级别: TECHNICAL
• Empirical Formula (Hill Notation): C10H11N

详细说明

MP Biomedicals - 05204060

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 120812

包装
5, 25 g in glass bottle
Application
Reactant for preparation of:
• Bis(indolyl)methane derivatives 1
• Potent opioid receptor agonists2
• Photorefractive materials3
• Prodrugs of the cyclin-dependent kinase (CDK) inhibitor Alsterpaullone4
• Dopamine receptors 2/4 (D2/D4) antagonists5
• Useful azaspirocyclic building blocks6Reactant for:
• Baylis-Hillman reactions7
• Photosensitized Diels-Alder reactions8
• Photoinduced electron transfer reactions9

参考文献

• For a mechanistic study of the oxidation to 3-methylindole-2-carboxaldehyde by peroxydisulfate and peroxymonosulfate anions, see: J. Org. Chem., 58, 7469 (1993).