(1,3-15N2)-1H-imidazole

• ChemBase编号: 146565
• 分子式: C3H4N2
• 平均质量: 70.0640778
• 单一同位素质量: 70.03151792
• SMILES: c1c[15n]c[15nH]1
• Canonical SMILES: c1[15n]cc[15nH]1
• InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/i4+1,5+1
• InChIKey: RAXXELZNTBOGNW-MQIHXRCWSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-^1^5N₂)-1H-imidazole
• IUPAC传统名: (1,3-^1^5N₂)-1H-imidazole
• 别名: 咪唑-15N2; Imidazole-15N2; Imidazole-15N2

登记号

• CAS号: 74362-46-2
• MDL号: MFCD00144471
• PubChem SID: 162240759; 24872350
• PubChem CID: 16213375

理论计算性质

• Acid pKa: 13.396939
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.69591075
• LogD (pH = 7.4): -0.24231982
• Log P: -0.14522421
• 摩尔折射率: 19.0128 cm^3
• 极化性: 7.142212 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Yellow Solid
• 熔点: 89-91 °C(lit.)
• 沸点: 256 °C(lit.)
• 闪点: 145 °C; 293 °F
• 质量偏移: M+2

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 3259
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 61-22-34
• 安全公开号: 53-26-36/37/39-45
• GHS危险品标识: GHS05; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H314-H360D
• GHS警示性声明: P201-P280-P305 + P351 + P338-P310
• RID/ADR: UN 3259 8/PG 2

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 98 atom % 15N
• Mol. Weight: mol wt 70.03 by atom % calculation
• Empirical Formula (Hill Notation): C3H415N2

详细说明

Sigma Aldrich - 489751

包装
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - I350202

A labelled imidazole, a versatile heterocycle used in the preparation of various biologically active compounds such as the amino acid histidine and is present in many antifungal medication. It is also used extensively as a corrosion inhibitor on transitio

参考文献

• Arispe, N. et al.: Biophys. J., 95, 4879 (2008)
• Troesken, E.R. et al.: Endo. Res., 30, 387 (2008)
• Otmacic Curkovic, H. et al.: Corr. Sci., 51, 2342 (2008)