3-methyl-1-benzothiophene-2-carbaldehyde

• ChemBase编号: 15471
• 分子式: C10H8OS
• 平均质量: 176.23492
• 单一同位素质量: 176.02958588
• SMILES: c1ccc2c(c1)sc(c2C)C=O
• Canonical SMILES: O=Cc1sc2c(c1C)cccc2
• InChI: InChI=1S/C10H8OS/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-6H,1H3
• InChIKey: DRZGHNXLEQHVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-benzothiophene-2-carbaldehyde
• IUPAC传统名: 3-methyl-1-benzothiophene-2-carbaldehyde
• 别名: 3-甲基苯并[b]噻吩-2-甲醛; 3-Methylthianaphthene-2-carboxaldehyde; 3-Methylbenzo[b]thiophene-2-carboxaldehyde; 3-Methylbenzo[b]thiophene-2-carboxaldehyde; 3-Methylbenzo[b]thiophene-2-carboxaldehyde; 2-Formyl-3-methylbenzo[b]thiophene; 3-Methyl-1-benzothiophene-2-carboxaldehyde; 3-Methylbenzothiophene-2-carboxaldehyde

登记号

• CAS号: 22053-74-3
• MDL号: MFCD00052307
• Beilstein号: 121582
• PubChem SID: 160978778
• PubChem CID: 519918

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2076337
• LogD (pH = 7.4): 3.2076337
• Log P: 3.2076337
• 摩尔折射率: 50.8074 cm^3
• 极化性: 20.175304 Å^3
• 极化表面积: 17.07 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: 87-91 °C; 88-90°C; 88-90°C

安全信息

• 保存注意事项: Air Sensitive; Harmful; IRRITANT, AIR SENSITIVE, KEEP COLD
• 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: 36/37/39
• TSCA收录: false; 否
• 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%; 98%
• Empirical Formula (Hill Notation): C10H8OS

详细说明

Sigma Aldrich - 694320

包装
1 g in glass bottle

Toronto Research Chemicals - M288935

Benzothiophene derivatives are GluR6 antagonists useful for the treatment of disorders of the central nervous system.

参考文献

• 1b) Bracey, M; Science 2002, 298, 1793,, 9) Matsunaga, N; Bioorg Med Chem 2004, 12, 2251,3c) Garfunkle, J; J Med Chem 2008, 51, 4392