1-azido-4-isothiocyanatobenzene

• ChemBase编号: 103036
• 分子式: C7H4N4S
• 平均质量: 176.19846
• 单一同位素质量: 176.01566715
• SMILES: [N-]=[N+]=Nc1ccc(cc1)N=C=S
• Canonical SMILES: [N-]=[N+]=Nc1ccc(cc1)N=C=S
• InChI: InChI=1S/C7H4N4S/c8-11-10-7-3-1-6(2-4-7)9-5-12/h1-4H
• InChIKey: XMPGXADJZXSISQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-azido-4-isothiocyanatobenzene
• IUPAC传统名: 1-azido-4-isothiocyanatobenzene
• 别名: 4-AZIDOPHENYLISOTHIOCYANATE

登记号

• CAS号: 74261-65-7
• PubChem SID: 162091268
• PubChem CID: 194577

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3119538
• LogD (pH = 7.4): 3.3015413
• Log P: 3.4154406
• 摩尔折射率: 53.4085 cm^3
• 极化性: 18.251282 Å^3
• 极化表面积: 41.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C

详细说明

MP Biomedicals - 02150411

Heterobifunctional crosslinking agent which forms a crosslink over a range of 10A and is reported to facilitate the investigation of hydrophobically interacting sites between proteins and membrane lipids.

参考文献

• Sigrist, H., Zahler, P., Febs Lett. , 113 : 307, (1980).