7-methyl-1H-indole-3-carbaldehyde

• ChemBase编号: 64108
• 分子式: C10H9NO
• 平均质量: 159.18456
• 单一同位素质量: 159.06841391
• SMILES: [nH]1c2c(c(c1)C=O)cccc2C
• Canonical SMILES: O=Cc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C10H9NO/c1-7-3-2-4-9-8(6-12)5-11-10(7)9/h2-6,11H,1H3
• InChIKey: KTUFZHVVJBHGKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-1H-indole-3-carbaldehyde
• IUPAC传统名: 7-methyl-1H-indole-3-carbaldehyde
• 别名: 7-甲基吲哚-3-甲醛; 7-Methylindole-3-carboxaldehyde; 3-Formyl-7-methylindole; 7-Methylindole-3-carboxaldehyde 98%; 7-METHYLINDOLE-3-CARBOXALDEHYDE; 7-Methylindole-3-carboxyaldehyde; 3-Formyl-7-methylindole

登记号

• CAS号: 4771-50-0
• EC号: 000-000-0
• MDL号: MFCD00047170
• Beilstein号: 122340
• PubChem SID: 162029847; 24896736
• PubChem CID: 260389

理论计算性质

• Acid pKa: 13.851392
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.2979314
• LogD (pH = 7.4): 2.2979314
• Log P: 2.2979314
• 摩尔折射率: 48.7697 cm^3
• 极化性: 19.240221 Å^3
• 极化表面积: 32.86 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: 209-211°C

安全信息

• 保存条件: -20°C, Desiccate
• 保存注意事项: Air Sensitive; IRRITANT; 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: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: 96%; 97%; 98%

详细说明

MP Biomedicals - 02155585

Crystalline

Sigma Aldrich - M2502

Application
Reactant for preparation of:
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Antibacterial and antituberculosis agents2
• Antiandrogens effective against androgen receptor mutants3
• Anti-bovine viral diarrhea virus (BVDV) agents4
• Receptor subtype 5 antagonists5
• Glucocorticoid receptor ligands6
• Necroptosis inhibitors7
• Orally efficacious small-molecule sctivator of the insulin receptor8