1-(2-aminoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione hydrochloride

• ChemBase编号: 143773
• 分子式: C6H10ClN3O2
• 平均质量: 191.6155
• 单一同位素质量: 191.04615426
• SMILES: c1cc(=O)n([nH]c1=O)CCN.Cl
• Canonical SMILES: NCCn1[nH]c(=O)ccc1=O.Cl
• InChI: InChI=1S/C6H9N3O2.ClH/c7-3-4-9-6(11)2-1-5(10)8-9;/h1-2H,3-4,7H2,(H,8,10);1H
• InChIKey: CDOCBUDXPUDEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione hydrochloride
• IUPAC传统名: 1-(2-aminoethyl)-2H-pyridazine-3,6-dione hydrochloride
• 别名: 1-(2-Aminoethyl)-1,2-dihydropyridazine-3,6-dione hydrochloride

登记号

• MDL号: MFCD13186140
• PubChem SID: 162237990
• PubChem CID: 53398858

理论计算性质

• Acid pKa: 10.721887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.5982194
• LogD (pH = 7.4): -3.108479
• Log P: -1.7872684
• 摩尔折射率: 39.4979 cm^3
• 极化性: 14.824853 Å^3
• 极化表面积: 75.43 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): C6H10ClN3O2

详细说明

Sigma Aldrich - CBR00788

Other Notes
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