2-amino-2-(3-hydroxy-1,2-oxazol-5-yl)acetic acid hydrate

• ChemBase编号: 105437
• 分子式: C5H8N2O5
• 平均质量: 176.12742
• 单一同位素质量: 176.04332137
• SMILES: O.NC(C(=O)O)c1cc(O)no1
• Canonical SMILES: OC(=O)C(c1onc(c1)O)N.O
• InChI: InChI=1S/C5H6N2O4.H2O/c6-4(5(9)10)2-1-3(8)7-11-2;/h1,4H,6H2,(H,7,8)(H,9,10);1H2
• InChIKey: QVKQQLYSTODTJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3-hydroxy-1,2-oxazol-5-yl)acetic acid hydrate
• IUPAC传统名: ibotenic acid hydrate
• 别名: alpha-Amino-3-Hydroxy-5-Isoxazoleacetic Acid; IBOTENIC ACID MONOHYDRATE; α-Amino-2,3-dihydro-3-oxo-5-isoxazoleacetic Acid Hydrate; α-Amino-3-hydroxy-5-isoxazoleacetic Acid Hydrate; (RS)-Ibotenic Acid Hydrate; (±)-Ibotenic Acid Hydrate; DL-Ibotenic Acid Hydrate; NSC 204850 Hydrate

登记号

• CAS号: 60573-88-8
• PubChem SID: 162092507
• PubChem CID: 43362

理论计算性质

• Acid pKa: 1.0035734
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.076398
• LogD (pH = 7.4): -4.668461
• Log P: -2.890777
• 摩尔折射率: 33.9752 cm^3
• 极化性: 12.902424 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 151-152°C

安全信息

• 保存条件: -20°C, Desiccate
• RTECS编号: NY2100000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 澳大利亚Hazchem: 2X
• 危险公开号: R:25
• 安全公开号: S:22-46-36/37/39
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154

产品相关信息

• 纯度: ~95%

详细说明

MP Biomedicals - 02190215

Crystalline
Purity: ~95%
Used in study of the GABA-nergic system.
See: Muscimol

Toronto Research Chemicals - I124000

Ibotenic acid is an excitatory amino acid receptor agonist. Ibotenic acid is a constituent of Amanita muscaria.

参考文献

• Nielsen, E., et al.: Neurochemistry, 45, 725 (1985)
• Knopfel, T., et al.: J. Med. Chem., 38, 1417 (1985)
• Krogsgaard-Larsen, P., et al.: Eur. J. Med. Chem., 31, 515 (1985)