methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride

• ChemBase编号: 38150
• 分子式: C7H14ClN3O
• 平均质量: 191.65856
• 单一同位素质量: 191.08253976
• SMILES: o1c(CNC)nc(n1)CCC.Cl
• Canonical SMILES: CCCc1noc(n1)CNC.Cl
• InChI: InChI=1S/C7H13N3O.ClH/c1-3-4-6-9-7(5-8-2)11-10-6;/h8H,3-5H2,1-2H3;1H
• InChIKey: MVCRTJIBYKYAII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride
• IUPAC传统名: methyl[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride
• 别名: N-Methyl-1-(3-propyl-1,2,4-oxadiazol-5-yl)-methanamine hydrochloride; N-Methyl-1-(3-propyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride

登记号

• MDL号: MFCD12028453
• PubChem SID: 161001457
• PubChem CID: 46737071

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5229413
• LogD (pH = 7.4): 0.89415723
• Log P: 1.0652565
• 摩尔折射率: 43.1014 cm^3
• 极化性: 16.109282 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C7H14ClN3O

详细说明

Sigma Aldrich - CBR00800

Other Notes
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