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

• ChemBase编号: 68657
• 分子式: C4H6N4O
• 平均质量: 126.11664
• 单一同位素质量: 126.05416083
• SMILES: c1nc(c([nH]1)N)C(=O)N
• Canonical SMILES: NC(=O)c1nc[nH]c1N
• InChI: InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)
• InChIKey: DVNYTAVYBRSTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-1H-imidazole-4-carboxamide; 4-amino-1H-imidazole-5-carboxamide
• IUPAC传统名: 4-aminoimidazole-5-carboxamide; 5-aminoimidazole-4-carboxamide; 4-amino-5-imidazolecarboxamide
• 别名: 5-氨基咪唑-4-甲酰胺; AICA; 4-Amino-5-carbamoylimidazole; 5-Aminoimidazole-4-carboxamide; AIC; Ba 2756; NSC 7784; 5-Aminoimidazole-4-carboxamide; 5-Amino-4-imidazolecarboxamide; 5-Amino-1H-imidazole-4-carboxamide; 4-Amino-1H-imidazole-5-carboxamide; 4-Amino-1H-imidazole-5-carboxamide; 4-amino-5-imidazolecarboxamide; 5-amino-4-imidazolecarboxamide

登记号

• CAS号: 21299-72-9; 360-97-4
• EC号: 206-641-4
• MDL号: MFCD00044596; MFCD02181040
• PubChem SID: 24879267; 162034387
• PubChem CID: 9679

理论计算性质

• Acid pKa: 10.471152
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1780831
• LogD (pH = 7.4): -1.0016403
• Log P: -0.99836856
• 摩尔折射率: 31.6729 cm^3
• 极化性: 11.237611 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

• 溶解度: DMSO; Methanol; Water
• 外观: White to Off-White Solid
• 熔点: 164-170 °C(lit.); 170-172°C (dec.); 249 - 251°C
• 疏水性(logP): -0.555

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• RTECS编号: NI3910000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C4H6N4O

详细说明

Sigma Aldrich - 552410

包装
25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 552410.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - A611690

A metabolite of Temozolomide.

参考文献

• Jaeken, J., et al.: Lancet, 2, 1058 (1984)
• Baggott, J., et al.: Biochem. J., 236, 193 (1984)
• Baggott, J., et al.: Arch. Dermatol., 135, 813 (1984)