(2S)-2-amino-3-[5-hydroxy(2,4,6,7-2H4)-1H-indol-3-yl]propanoic acid

• ChemBase编号: 171419
• 分子式: C11H12N2O3
• 平均质量: 220.22458
• 单一同位素质量: 220.08479225
• SMILES: c1(ccc2c(c1)c(c[nH]2)C[C@H](N)C(=O)O)O
• Canonical SMILES: OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N
• InChI: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
• InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-[5-hydroxy(2,4,6,7-^2H₄)-1H-indol-3-yl]propanoic acid
• IUPAC传统名: (2S)-2-amino-3-[5-hydroxy(2,4,6,7-^2H₄)-1H-indol-3-yl]propanoic acid
• 别名: (S)-5-Hydroxytryptophan-d4; 5-Hydroxyl-L-tryptophan-d4; 5-Hydroxytryptophan-d4; Cincofarm-d4; L-5-HTP-d4; L-5-Hydroxytryptophan-d4; Levothym-d4; Levotinine-d4; Oxitriptan-d4; Oxyfan-d4; Pretonine-d4; Quietim-d4; Serotonyl-d4; Telesol-d4; Tript-Oh-d4; Triptene-d4; 5-Hydroxy L-Tryptophan-d4 (Major)

登记号

• CAS号: 1246818-91-6
• PubChem SID: 164227329
• PubChem CID: 71749398

理论计算性质

• Acid pKa: 2.152664
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.3896201
• LogD (pH = 7.4): -1.3962954
• Log P: -1.3896985
• 摩尔折射率: 58.1837 cm^3
• 极化性: 23.710655 Å^3
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Dark Grey Solid
• 熔点: >215°C (dec.)

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H975712

A labelled metabolite of Tryptophan.

参考文献

• Gartside, S., et al.: Eur. J. Pharmacol., 179, 103 (1990)
• Gijsman, H., et al.: J. Clin. Psychopharmacol., 22, 183 (1990)
• Schruers, K., et al.: Psychiatry Res., 113, 237 (1990)