2-carbamimidamidoacetic acid

• ChemBase编号: 2469
• 分子式: C3H7N3O2
• 平均质量: 117.10658
• 单一同位素质量: 117.05382648
• SMILES: NC(=N)NCC(=O)O
• Canonical SMILES: NC(=N)NCC(=O)O
• InChI: InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
• InChIKey: BPMFZUMJYQTVII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-carbamimidamidoacetic acid
• IUPAC传统名: N-[amino(imino)methyl]glycine; glycocyamine
• 别名: N-脒基甘氨酸; 甘氨酸氰胺; 胍基乙酸; 乙酸胍; 胍乙酸; GLYCOCYAMINE; Glycocyamine; N-Amidinoglycine; N-Guanylglycine; GUANIDOACETIC ACID; N-[Amino(Imino)Methyl]Glycine; 2-{[amino(imino)methyl]amino}acetic acid; Guanidineacetic acid; 2-Guanidinoacetic acid; N-(Aminoiminomethyl)-glycine; 2-[[Amino(imino)methyl]amino]acetic Acid; NSC 26360; NSC 227847; NSC 1901; Betacyamine; Guanidinoacetic Acid

登记号

• CAS号: 352-97-6
• EC号: 206-529-5
• MDL号: MFCD00004278
• Beilstein号: 1759179
• 默克索引号: 144495
• PubChem SID: 160965919; 24895047; 46506215
• PubChem CID: 763
• CHEBI ID: 16344
• CHEMBL: 281593
• Chemspider ID: 743
• DrugBank ID: DB02751
• KEGG ID: C00581
• 医学主题词(MeSH): glycocyamine
• 美国药典/FDA物质标识码: GO52O1A04E
• 维基百科标题: Glycocyamine

理论计算性质

JChem

• Acid pKa: 3.3686965
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.1288266
• LogD (pH = 7.4): -3.1262124
• Log P: -3.1262057
• 摩尔折射率: 36.718 cm^3
• 极化性: 9.945617 Å^3
• 极化表面积: 99.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.76
• LOG S: -1.45
• 溶解度: 4.19e+00 g/l

分子性质

理化性质

• 外观: White crystals
• 熔点: 300 °C(lit.); 300°C; ca 280°C dec.
• 分配系数: -1.11
• pKa: 3.414
• pKb: 10.583
• 气味: Odourless

安全信息

• 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; r36/37/38
• 安全公开号: 26-36; 26-37; s26, s36
• TSCA收录: 否
• GHS危险品标识: GHS exclamation mark; GHS07
• GHS警示词: WARNING; Warning
• GHS危险声明: 315, 319, 335; H315-H319-H335
• GHS警示性声明: 261, 305+351+338; P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 99%; 99+%
• 线性分子式: H2NC(=NH)NHCH2CO2H

详细说明

MP Biomedicals - 05203408

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02101918

Crystalline

DrugBank - DB02751

Drug information: experimental

Sigma Aldrich - G11608

包装
25, 100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. G11608.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - G821250

An important marker for renal failure, in kidney transplantation, and for the renal metabolic activity.

参考文献

• Zugno, A., et al.: Neurochem. Res., 33, 1804 (2008)
• Debray, F., et al.: Neurol., 71, 44 (2008)
• da Silva, R., et al.: Am. J. Physiol., 296, E256 (2008)