5-amino-1H-imidazole-4-carboxamide hydrochloride

• ChemBase编号: 78329
• 分子式: C4H7ClN4O
• 平均质量: 162.57758
• 单一同位素质量: 162.03083854
• SMILES: [nH]1c(c(C(=O)N)nc1)N.Cl
• Canonical SMILES: NC(=O)c1nc[nH]c1N.Cl
• InChI: InChI=1S/C4H6N4O.ClH/c5-3-2(4(6)9)7-1-8-3;/h1H,5H2,(H2,6,9)(H,7,8);1H
• InChIKey: MXCUYSMIELHIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-1H-imidazole-4-carboxamide hydrochloride; 4-amino-1H-imidazole-5-carboxamide hydrochloride
• IUPAC传统名: 5-aminoimidazole-4-carboxamide hydrochloride; 4-aminoimidazole-5-carboxamide hydrochloride; 4-amino-5-imidazolecarboxamide hydrochloride
• 别名: 4-氨基-5-咪唑甲酰胺 盐酸盐; 5-氨基-4-甲酰胺咪唑 盐酸盐; 4-氨基咪唑-5-甲酰胺盐酸盐; 4-Amino-5-imidazolecarboxamide hydrochloride; 5-Amino-1H-imidazole-4-carboxamide hydrochloride; 5-Amino-1H-imidazole-4-carboxamide hydrochloride 98%; 5-Amino-4-imidazolecarboxamide hydrochloride; 4-AMINO-5-CARBOXAMIDO IMIDAZOLE HYDROCHLORIDE; 4(5)-amino-5(4)-imidazolecarboxamide hydrochloride; AICA; 5(4)-AMINOIMIDAZOLE-4(5)-CARBOXAMIDE HYDROCHLORIDE; 4-Aminoimidazole-5-carboxamide hydrochloride; 4-amino-5-imidazolecarboxamide hydrochloride; 4-amino-1H-imidazole-5-carboxamide hydrochloride

登记号

• CAS号: 72-40-2
• EC号: 200-778-3
• MDL号: MFCD00012704; MFCD00799200
• Beilstein号: 3701645
• PubChem SID: 24891305; 162043098; 24850109; 24846032
• PubChem CID: 66146

理论计算性质

• Acid pKa: 12.742147
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1360245
• LogD (pH = 7.4): -0.96191853
• Log P: -0.9590512
• 摩尔折射率: 32.9826 cm^3
• 极化性: 11.236273 Å^3
• 极化表面积: 97.79 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

• 外观: off-white to light green crystalline
• 熔点: 250-252 °C (dec.)(lit.); 250-252°C; 257 - 259°C; ca 270°C dec.
• 疏水性(logP): -0.555

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Hygroscopic; Irritant
• RTECS编号: NI3911000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: R:22
• 安全公开号: S:36/37/39
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (AT); 95%; 98%
• 级别: purum
• Empirical Formula (Hill Notation): C4H6N4O · HCl

详细说明

MP Biomedicals - 05207512

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100629

Hydrochloride
Crystalline
Important starting material for purine synthesis.

Sigma Aldrich - 164968

包装
25 g in poly bottle
5 g in glass bottle
Application
合成杂环化合物（例如嘌呤1,2 和嘧啶）的反应物。3

Sigma Aldrich - 08220

Other Notes
从细菌细胞中分离出的核苷酸 ZTP 的碱基1,2

参考文献

• Starting material for synthesis of the antitumour agent temozolomide. A synthetic pathway employing Ethyl isocyanatoacetate, L10609 avoids the use of the highly toxic methyl isocyanate: J. Chem. Soc., Perkin 1, 2783 (1995).