4H-1,2,4-triazole

• ChemBase编号: 3255
• 分子式: C2H3N3
• 平均质量: 69.06532
• 单一同位素质量: 69.03269711
• SMILES: c1[nH]cnn1
• Canonical SMILES: [nH]1cnnc1
• InChI: InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
• InChIKey: NSPMIYGKQJPBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4H-1,2,4-triazole; 1H-1,2,4-triazole
• IUPAC传统名: @1,2,4-triazole; 1H-1,2,4-triazole; 4H-1,2,4-triazole
• 别名: 1,2,4-三氮唑; 1,2,4-三唑; 1,2,4-Triazole; Pyrrodiazole; 1,2,4-Triazole; 1,2,4-triazole pyrrodiazole; 1H-1,2,4-Triazole 97%; 1H-1,2,4-Triazole; 4H-1,2,4-triazole

登记号

• CAS号: 288-88-0
• EC号: 206-022-9
• MDL号: MFCD00005228
• Beilstein号: 104767
• 默克索引号: 149605
• PubChem SID: 46507691; 24900056; 24897377; 160966697
• PubChem CID: 9257
• CHEBI ID: 46077
• CHEMBL: 15571
• Chemspider ID: 8900
• 维基百科标题: 1,2,4-Triazole

理论计算性质

JChem

• Acid pKa: 8.998789
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4096006
• LogD (pH = 7.4): -0.41967624
• Log P: -0.40908983
• 摩尔折射率: 18.9195 cm^3
• 极化性: 6.2979975 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.8
• LOG S: 0.92
• 溶解度: 5.69e+02 g/l

分子性质

理化性质

• 溶解度: very soluble in water
• 外观: white solid
• 熔点: 115 - 117°C; 116-120 °C; 118-122°C; 118-122°C; 119-121 °C; 119-121 °C(lit.); 120 °C; Decomposition at 240 - 250 °C; 120-121
• 沸点: 150 °C at 27 hPa; 260; 260 °C(lit.); 260°C; 260°C
• 闪点: 140; 158°C(316°F); 170 °C (closed cup and DIN 51758)
• 密度: 1.148 g/cm^3 at 130 °C
• 蒸汽压: .00215 hPa at 20 °C
• 疏水性(logP): -1.046
• pKa: 2.2
• pKb: 10.3

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Harmful/Irritant/Teratogenic
• RTECS编号: XZ3806000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-36-63; 63-22-36; R:22-36-63
• 安全公开号: 36/37; S:36/37
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H319-H361; H361-H302-H319
• GHS警示性声明: P280-P281-P305+P351+P338-P301+P312-P405-P501A; P281-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

产品相关信息

• 纯度: ≥98.0% (NT); ≥99.0% (NT); 95%; 95+%; 98%; 99%
• 级别: analytical standard; puriss.; purum
• 包装: ampule of 1000 mg
• Empirical Formula (Hill Notation): C2H3N3

详细说明

MP Biomedicals - 02103105

Crystalline

DrugBank - DB03594

Drug information: experimental

Sigma Aldrich - T46108

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
包装
25, 100, 500 g in poly bottle

参考文献

• 41, 1297 (2000).
• Bifunctional acylation catalyst, often superior to Imidazole, A10221, for esterification, amidation, etc. Has found limited use as a catalyst for low-racemization peptide bond formation: Proc. Chem. Soc., 266 (1963); Rec. Trav. Chim., 84, 213 (1965); Liebigs Ann. Chem., 691, 212 (1966). See Appendix 6.
• In a comparative study of 1- vs 4-alkylation using different bases it was found that the best yields of the 1-substituted regioisomers were obtained with DBU: Tetrahedron Lett.,