2-amino-4-(2-aminophenyl)-4-oxobutanoic acid

• ChemBase编号: 102554
• 分子式: C10H12N2O3
• 平均质量: 208.21388
• 单一同位素质量: 208.08479225
• SMILES: NC(CC(=O)c1c(N)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C(CC(=O)c1ccccc1N)N
• InChI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)
• InChIKey: YGPSJZOEDVAXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid
• IUPAC传统名: kynurenine; alanine, 3-anthraniloyl-, DL-
• 别名: 2-氨基-4-(2-氨基苯基)-4-氧代丁酸; 2-氨基-3-(2-氨基苯甲酰基)丙酸; DL-犬尿氨酸; β-Anthraniloyl-L-alanine; L-2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid; L-KYNURENINE; 2-Amino-3-(2-aminobenzoyl)propionic acid; 2-Amino-4-(2-aminophenyl)-4-oxobutyric acid; DL-Kynurenine; α,2-Diamino-γ-oxobenzenebutanoic Acid; 3-Anthraniloylalanine; DL-Kynurenine; Kynurenin; rac Kynurenine; (S)-Kynurenine; Kynurenine; DL-KYNURENINE SULFATE

登记号

• CAS号: 2922-83-0; 2126-91-2; 343-65-7
• EC号: 206-445-9
• MDL号: MFCD00025194
• Beilstein号: 2697333
• PubChem SID: 24882101; 162088142
• PubChem CID: 846
• CHEBI ID: 57959
• CHEMBL: 498416
• Chemspider ID: 141580
• DrugBank ID: DB02070
• 医学主题词(MeSH): Kynurenine
• 维基百科标题: Kynurenine

理论计算性质

• Acid pKa: 1.1930897
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9095553
• LogD (pH = 7.4): -1.9180446
• Log P: -1.9081919
• 摩尔折射率: 55.0502 cm^3
• 极化性: 20.958498 Å^3
• 极化表面积: 106.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Hot Water
• 外观: Pale Yellow Solid
• 熔点: ~235 °C (dec.); >190°C (dec.)

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥95.0% (NT)
• Empirical Formula (Hill Notation): C10H12N2O3

详细说明

MP Biomedicals - 05214103

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102125

Free Base
Light yellow crystals

Sigma Aldrich - 61250

包装
1 g in glass bottle
250 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 61250.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - K661000

A tryptophan metabolite, is a precursor of kynurenic acid, which is an antagonist of N-methyl-aspartate receptor. An amino acid produced in the body from tryptophan.

参考文献

• Swartz, K., et al.: J. Neurosci., 10, 2965 (1990)
• Hasegawa, H., et al.: Anal. Bioanal. Chem., 377, 886 (1990)
• Tsai, Y., et al.: Anal. Biochem., 319, 34 (1990)
• Mitsuhashi, S., et al.: Anal. Chim. Acta, 584, 315 (1990)