(2R)-2-aminobutanedioic acid

• ChemBase编号: 2381
• 分子式: C4H7NO4
• 平均质量: 133.10268
• 单一同位素质量: 133.03750771
• SMILES: N[C@H](CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C[C@H](C(=O)O)N
• InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
• InChIKey: CKLJMWTZIZZHCS-UWTATZPHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-aminobutanedioic acid
• IUPAC传统名: D-aspartic acid
• 别名: (R)-(-)-氨基琥珀酸; (R)-2-氨基琥珀酸; D-天冬氨酸; (R)-2-aminosuccinic acid; D-Aspartic acid; (-)-Aspartic Acid; (R)-Aspartic Acid; D-(-)-Aspartic Acid; 2-Aminobutanedioic Acid; NSC 97922; (2R)-2-aminobutanedioic acid; D-Aspartic Acid; (R)-(-)-Aminosuccinic acid; (R)-2-Aminosuccinic acid; D-Aminosuccinic acid; H-D-Asp-OH

登记号

• CAS号: 1783-96-6
• EC号: 217-234-6
• MDL号: MFCD00063081
• Beilstein号: 1723529
• 默克索引号: 14840
• PubChem SID: 160965832; 24853106
• PubChem CID: 83887

理论计算性质

JChem

• Acid pKa: 1.7025436
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.018386
• LogD (pH = 7.4): -5.749634
• Log P: -3.5037527
• 摩尔折射率: 26.5327 cm^3
• 极化性: 10.896484 Å^3
• 极化表面积: 100.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -3.52
• LOG S: 0.03
• 溶解度: 1.42e+02 g/l

分子性质

理化性质

• 溶解度: Dilute Hydrochloric Acid
• 外观: White Solid
• 熔点: >300 °C(lit.); >300°C; >300°C dec.
• 密度: 1.66
• 比旋光度: [α]20/D -24.7±1°, c = 5% in 5 M HCl; [α]20/D -24°, c = 2.3 in 6 M HCl; -25 (c=1 in 1N HCl)
• 疏水性(logP): -2.412

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• 保存注意事项: IRRITANT
• RTECS编号: CI9097500
• 德国WGK号: 1
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: rat ... Slc1a3(29483)

产品相关信息

• 纯度: ≥99.0% (NT); 95%; 95+%; 97%; 99%
• 级别: puriss.; ReagentPlus®
• 光学纯度: ee: 98% (GLC)
• 线性分子式: HO2CCH2CH(NH2)CO2H

详细说明

MP Biomedicals - 02150401

Crystalline

MP Biomedicals - 05215710

MP Biomedicals Rare Chemical collection

DrugBank - DB02655

• Drug Groups: experimental
• Description: The D-isomer of aspartic acid. [PubChem]

Sigma Aldrich - 219096

包装
25, 100 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 219096.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - A790020

A non-essential amino acid found in food sources and dietary supplements. Its conjugate base D-aspartate has potential use as a a therapeutic agent in the treatment of schizophrenia-related symptoms.

参考文献

• Errico, F. et al.: J. Neurosci., 28, 10404 (2008)
• Denu, J.M. et al.: Biochem., 34, 3396 (2008)
• Chen, P.E. et al.: Mol. Pharmacol., 67, 1470 (2008)