3-(1,3-thiazol-4-yl)aniline

• ChemBase编号: 143924
• 分子式: C9H8N2S
• 平均质量: 176.23822
• 单一同位素质量: 176.04081927
• SMILES: c1cc(cc(c1)N)c1cscn1
• Canonical SMILES: Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C9H8N2S/c10-8-3-1-2-7(4-8)9-5-12-6-11-9/h1-6H,10H2
• InChIKey: IEKBOUQLQRHVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-thiazol-4-yl)aniline
• IUPAC传统名: 3-(1,3-thiazol-4-yl)aniline
• 别名: 3-(1,3-Thiazol-4-yl)aniline; 3-(1,3-thiazol-4-yl)aniline

登记号

• CAS号: 134812-28-5
• MDL号: MFCD09864282
• PubChem SID: 162238141
• PubChem CID: 15048270

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8297328
• LogD (pH = 7.4): 1.8361064
• Log P: 1.8361883
• 摩尔折射率: 50.731 cm^3
• 极化性: 20.202234 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H8N2S

详细说明

Sigma Aldrich - CBR00146

Other Notes
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