1-methyl-1H-indole-2-carbaldehyde

• ChemBase编号: 59024
• 分子式: C10H9NO
• 平均质量: 159.18456
• 单一同位素质量: 159.06841391
• SMILES: c1ccc2n(c(cc2c1)C=O)C
• Canonical SMILES: O=Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C10H9NO/c1-11-9(7-12)6-8-4-2-3-5-10(8)11/h2-7H,1H3
• InChIKey: IBNGPIOSWCMJGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1H-indole-2-carbaldehyde
• IUPAC传统名: 1-methylindole-2-carbaldehyde
• 别名: 1-甲基吲哚-2-甲醛; 2-Formyl-1-methylindole; NSC 106285; 1-Methylindole-2-carboxaldehyde; 1-Methyl-1H-indole-2-carbaldehyde

登记号

• CAS号: 27421-51-8
• MDL号: MFCD01863665
• PubChem SID: 162063787; 24873423
• PubChem CID: 267164

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9281874
• LogD (pH = 7.4): 1.9281874
• Log P: 1.9281874
• 摩尔折射率: 48.5027 cm^3
• 极化性: 19.236807 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 81-85 °C(lit.)

安全信息

• 保存注意事项: IRRITANT
• 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
• 安全公开号: 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C10H9NO

详细说明

Sigma Aldrich - 511129

包装
5, 25 g in glass bottle
Application
Reactant for preparation of:
• Deazapurine isosteres from acylindoles via pyridine ring annulation1
• 2,4-dichlorocinnamohydroxamic acid analogs for enhancing pharmacokinetics of botulinum neurotoxin serotype A protease inhibitors2
• Tetrahydrocarbazoles via organocatalytic cascade Friedel-Crafts alkylation/Michael addition/aromatization reaction3
• Azides, imines and amines via flow processes of amines and trimethylsilyl azide and aza-Wittig reaction4
• 3-indolylpyridinedicarbonitriles as anti-inflammatory agents5
• Bis(indolyl)methanes as antimicrobial and antioxidant agents6