1-aminoimidazolidine-2,4-dione hydrochloride

• ChemBase编号: 77137
• 分子式: C3H6ClN3O2
• 平均质量: 151.55164
• 单一同位素质量: 151.01485413
• SMILES: N1C(=O)N(CC1=O)N.Cl
• Canonical SMILES: O=C1CN(C(=O)N1)N.Cl
• InChI: InChI=1S/C3H5N3O2.ClH/c4-6-1-2(7)5-3(6)8;/h1,4H2,(H,5,7,8);1H
• InChIKey: WEOHANUVLKERQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-aminoimidazolidine-2,4-dione hydrochloride
• IUPAC传统名: 1-aminoimidazolidine-2,4-dione hydrochloride
• 别名: 1-氨基海因 盐酸盐; 1-Aminoimidazolidin-2,4-dione; AHD HCl; 1-Amino Hydantoin Hydrochloride; 1-aminoimidazolidine-2,4-dione hydrochloride; 1-Amino-2,4-imidazolidinedione hydrochloride; 1-Aminohydantoin hydrochloride; 1-Aminoimidazoline-2,4-dione hydrochloride; 1-Aminohydantoin hydrochloride

登记号

• CAS号: 2827-56-7
• MDL号: MFCD02181047
• Beilstein号: 3699376
• PubChem SID: 162042011; 24878865; 24860392
• PubChem CID: 12472963

理论计算性质

• Acid pKa: 8.418762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7524755
• LogD (pH = 7.4): -1.786018
• Log P: -1.7466961
• 摩尔折射率: 25.5302 cm^3
• 极化性: 9.555252 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Yellow to Light Beige Solid
• 熔点: 155 - 157°C; 188-190° (dec.); 201-205 °C(lit.); 201-205°C
• 疏水性(logP): -1.889

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 98%
• 级别: VETRANAL™, analytical standard
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C3H5N3O2 · HCl

详细说明

Sigma Aldrich - 545953

包装
5, 25 g in glass bottle
Application
Reactant for synthesis of: Ectoparasiticidal drugs1 Skeletal muscle relaxants2Reactant for: Suzuki-Miyaura coupling3 Lymphoid specific tryosine phosphatase inhibitor4 Proteasome inhibition by peptide semicarbazones5

Sigma Aldrich - 33655

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - A611090

A metabolite of Nitrofuran.

参考文献

• Tribalat, L., et al.: Anal. Bioanal. Chem., 386, 2168 (2006)
• Chu, P., et al.: J. Agric. Food Chem., 55, 2129 (2006)