2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde

• ChemBase编号: 30622
• 分子式: C8H10N2O2S
• 平均质量: 198.2422
• 单一同位素质量: 198.04629857
• SMILES: c1(ncc(s1)C=O)N1CCOCC1
• Canonical SMILES: O=Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C8H10N2O2S/c11-6-7-5-9-8(13-7)10-1-3-12-4-2-10/h5-6H,1-4H2
• InChIKey: VDZWHWVAMDQEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde
• IUPAC传统名: 2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde
• 别名: 2-(4-吗啉基)噻唑-5-甲醛; 2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde; 5-Formyl-2-(morpholin-4-yl)-1,3-thiazole; 2-(Morpholin-4-yl)-1,3-thiazole-5-carboxaldehyde 97%; 2-(morpholin-4-yl)-1,3-thiazole-5-carbaldehyde; 2-(4-Morpholino)thiazole-5-carboxaldehyde; 2-(4-Morpholinyl)thiazole-5-carboxaldehyde; 2-Morpholino-1,3-thiazole-5-carbaldehyde

登记号

• CAS号: 1011-41-2
• MDL号: MFCD01568825
• PubChem SID: 160993929
• PubChem CID: 1479770

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0507181
• LogD (pH = 7.4): 1.050773
• Log P: 1.0507737
• 摩尔折射率: 50.6109 cm^3
• 极化性: 18.579016 Å^3
• 极化表面积: 42.43 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: 162.5-164.5°C; 163 - 165°C; 165 - 166 °C
• 疏水性(logP): 0.79

安全信息

• 保存注意事项: Harmful/Irritant/Air Sensitive/Keep Cold/Store under Argon; IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 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

产品相关信息

• 纯度: >95%; 95%; 97%