5-methoxy-1H-1,3-benzodiazole-2-thiol

• ChemBase编号: 33346
• 分子式: C8H8N2OS
• 平均质量: 180.22692
• 单一同位素质量: 180.03573389
• SMILES: n1c([nH]c2c1cc(cc2)OC)S
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)S
• InChI: InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)10-8(12)9-6/h2-4H,1H3,(H2,9,10,12)
• InChIKey: KOFBRZWVWJCLGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1H-1,3-benzodiazole-2-thiol
• IUPAC传统名: 5-methoxy-1H-1,3-benzodiazole-2-thiol
• 别名: 5-甲氧基-2-巯基苯并咪唑; 5-甲氧基-2-苯并咪唑硫醇; 5-Methoxy-2-benzimidazolethiol; 5-Methoxy-2-mercaptobenzimidazole; 2-Mercapto-5-methoxybenzimidazole; 5-Methoxy-1H-benzimidazole-2-thiol; 2-Mercapto-5-methoxybenzimidazole; 5-Methoxy-1H-benzimidazole-2-thiol 99%; 5-methoxy-1H-1,3-benzodiazole-2-thiol; 1,3-Dihydro-5-methoxy-2H-benzimidazole-2-thione; 2-Mercapto-5-methoxy-1H-benzimidazole; 5-Methoxy-1H-benzimidazole-2-thiol; 5-Methoxy-2-benzimidazolethiol; 5-Methoxy-2-mercaptobenzimidazole

登记号

• CAS号: 37052-78-1
• EC号: 253-326-2
• MDL号: MFCD00126388; MFCD00134581
• Beilstein号: 3605123
• PubChem SID: 24863899; 160996653
• PubChem CID: 665603

理论计算性质

• Acid pKa: 7.916847
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7878842
• LogD (pH = 7.4): 1.7675252
• Log P: 1.8792899
• 摩尔折射率: 48.9148 cm^3
• 极化性: 20.226074 Å^3
• 极化表面积: 37.91 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

• 溶解度: DMSO
• 外观: Off-White Solid
• 熔点: 253-256°C (dec.); 255-259°C; 255-263°C; 261 - 263°C; 261-263 °C(lit.)
• 疏水性(logP): 1.607

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 保存注意事项: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• 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; 26-37
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C8H8N2OS

详细说明

Sigma Aldrich - 382485

包装
5 g in glass bottle

Toronto Research Chemicals - M262760

Reagent used in the synthesis of COX-2 inhibitors

参考文献

• Frechette, S., et al.: Bioorg. Med. Chem. Lett., 18, 1502 (2008)
• Zhang, R., et al.: Eur. J. Med. Chem., 44, 3771 (2008)