2-(aminooxy)acetic acid

• ChemBase编号: 1842
• 分子式: C2H5NO3
• 平均质量: 91.066
• 单一同位素质量: 91.02694303
• SMILES: NOCC(=O)O
• Canonical SMILES: NOCC(=O)O
• InChI: InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)
• InChIKey: NQRKYASMKDDGHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(aminooxy)acetic acid
• IUPAC传统名: (aminooxy)acetic acid; aminooxyacetic acid
• 别名: Carboxymethoxylamine; Hydroxylamineacetic acid; U-7524; Aminooxyacetic acid; Aminooxyacetic Acid Hemihydrochloride; 2-(Aminooxy)acetic Acid Hemihydrochloride; Carboxymethoxyamine Hemihydrochloride; Carboxymethoxylamine Hemihydrochloride; O-Carboxymethylhydroxylamine Hemihydrochloride; Carboxymethoxyamine Hemihydrochloride; AMINOOXYACETIC ACID HYDROCHLORIDE; (Aminooxy)Acetic Acid

登记号

• CAS号: 645-88-5; 2921-14-4
• PubChem SID: 160965297; 46507597
• PubChem CID: 286
• CHEMBL: 347862
• Chemspider ID: 280
• DrugBank ID: DB02079
• 医学主题词(MeSH): Aminooxyacetic+Acid
• 维基百科标题: Aminooxyacetic_acid

理论计算性质

JChem

• Acid pKa: 3.1585097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0627282
• LogD (pH = 7.4): -4.300726
• Log P: -2.2156832
• 摩尔折射率: 18.4156 cm^3
• 极化性: 7.3367243 Å^3
• 极化表面积: 72.55 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: -0.79
• LOG S: 0.76
• 溶解度: 5.26e+02 g/l

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 138 °C; 166-168°C
• 沸点: 326.7 °C
• 闪点: 151 °C
• 密度: 1.375 g/cm^3

安全信息

• 保存条件: -20°C Freezer

详细说明

MP Biomedicals - 05204159

MP Biomedicals Rare Chemical collection

DrugBank - DB02079

• Drug Groups: experimental
• Description: A compound that inhibits aminobutyrate aminotransferase activity in vivo, thereby raising the level of gamma-aminobutyric acid in tissues. [PubChem]