1-propyl-1H-1,2,3,4-tetrazol-5-amine

• ChemBase编号: 143686
• 分子式: C4H9N5
• 平均质量: 127.14776
• 单一同位素质量: 127.08579531
• SMILES: CCCn1c(nnn1)N
• Canonical SMILES: CCCn1nnnc1N
• InChI: InChI=1S/C4H9N5/c1-2-3-9-4(5)6-7-8-9/h2-3H2,1H3,(H2,5,6,8)
• InChIKey: RUCUYFVAKOESSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-1H-1,2,3,4-tetrazol-5-amine
• IUPAC传统名: 1-propyl-1,2,3,4-tetrazol-5-amine
• 别名: 1-Propyl-1H-tetrazol-5-amine; 1-propyl-1H-tetrazol-5-amine

登记号

• CAS号: 5340-04-5
• MDL号: MFCD04095530
• PubChem SID: 162237903
• PubChem CID: 220622

理论计算性质

• Acid pKa: 17.449299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08736543
• LogD (pH = 7.4): 0.0873661
• Log P: 0.087366104
• 摩尔折射率: 46.9809 cm^3
• 极化性: 12.04316 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C4H9N5

详细说明

Sigma Aldrich - CBR00443

Other Notes
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