4-methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 32168
• 分子式: C10H8N2O2S
• 平均质量: 220.24772
• 单一同位素质量: 220.03064851
• SMILES: c1(sc(nc1C)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)c1cccnc1
• InChI: InChI=1S/C10H8N2O2S/c1-6-8(10(13)14)15-9(12-6)7-3-2-4-11-5-7/h2-5H,1H3,(H,13,14)
• InChIKey: CJLQNROYBZEUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
• 别名: 4-甲基-2-(3-吡啶基)噻唑-5-羧酸; 2-(3-吡啶)-4-甲基噻唑-5-羧酸; 4-Methyl-2-(3-pyridinyl)-1,3-thiazole-5-carboxylic acid; 4-Methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid 95%; 4-Methyl-2-(3-pyridyl)thiazole-5-carboxylic acid; 2-(3-Pyridyl)-4-methylthiazole-5-carboxylic acid; 4-methyl-2-(pyridin-3-yl)thiazole-5-carboxylic acid

登记号

• CAS号: 39091-01-5
• MDL号: MFCD00171753
• PubChem SID: 24883429; 160995475
• PubChem CID: 2763489

理论计算性质

• Acid pKa: 2.9692135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8782372
• LogD (pH = 7.4): -2.0750895
• Log P: 0.28731808
• 摩尔折射率: 65.8429 cm^3
• 极化性: 21.632566 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 244-248 °C (dec.)(lit.); 244-248(dec); 244-248(dec.)°C; 244-248°C; 250 - 255 °C

安全信息

• 保存注意事项: 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: 26-36; 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%; 97%
• Empirical Formula (Hill Notation): C10H8N2O2S

详细说明

Sigma Aldrich - 646040

包装
1, 5 g in glass bottle