2-(dimethylamino)-4-methyl-1,3-thiazole-5-carbaldehyde

• ChemBase编号: 124051
• 分子式: C7H10N2OS
• 平均质量: 170.2321
• 单一同位素质量: 170.05138395
• SMILES: c1(nc(c(s1)C=O)C)N(C)C
• Canonical SMILES: O=Cc1sc(nc1C)N(C)C
• InChI: InChI=1S/C7H10N2OS/c1-5-6(4-10)11-7(8-5)9(2)3/h4H,1-3H3
• InChIKey: ZEJDCOIUGAVMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-1,3-thiazole-5-carbaldehyde
• IUPAC传统名: 2-(dimethylamino)-4-methyl-1,3-thiazole-5-carbaldehyde
• 别名: 2-(dimethylamino)-4-methylthiazole-5-carbaldehyde; 2-(dimethylamino)-4-methyl-1,3-thiazole-5-carbaldehyde

登记号

• MDL号: MFCD08234570
• PubChem SID: 162218404
• PubChem CID: 12846796

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4005961
• LogD (pH = 7.4): 1.4006438
• Log P: 1.4006444
• 摩尔折射率: 46.1279 cm^3
• 极化性: 16.637573 Å^3
• 极化表面积: 33.2 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: 116 - 118°C
• 疏水性(logP): 1.634

产品相关信息

• 纯度: 95%