1H-1,2,3,4-tetrazol-5-ylmethanamine

• ChemBase编号: 118292
• 分子式: C2H5N5
• 平均质量: 99.0946
• 单一同位素质量: 99.05449519
• SMILES: n1n[nH]nc1CN
• Canonical SMILES: NCc1n[nH]nn1
• InChI: InChI=1S/C2H5N5/c3-1-2-4-6-7-5-2/h1,3H2,(H,4,5,6,7)
• InChIKey: ZHCLIFKUVIFYBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-1,2,3,4-tetrazol-5-ylmethanamine; (2H-1,2,3,4-tetrazol-5-yl)methanamine; 2H-1,2,3,4-tetrazol-5-ylmethanamine
• IUPAC传统名: 1H-1,2,3,4-tetrazol-5-ylmethanamine; 2H-1,2,3,4-tetrazol-5-ylmethanamine
• 别名: (1H-tetrazol-5-ylmethyl)amine; 1H-1,2,3,4-tetrazol-5-ylmethanamine; C-(2H-TETRAZOL-5-YL)-METHYLAMINE; (2H-tetrazol-5-ylmethyl)amine

登记号

• CAS号: 31602-63-8
• MDL号: MFCD00190187; MFCD06739102
• PubChem SID: 162091183
• PubChem CID: 5146781

理论计算性质

• Acid pKa: 6.0882444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6494582
• LogD (pH = 7.4): -2.0924523
• Log P: -2.0672007
• 摩尔折射率: 25.9932 cm^3
• 极化性: 8.838183 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 269 - 271°C
• 分配系数: -1.283
• 疏水性(logP): -1.511

产品相关信息

• 纯度: 95%; 98%