2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid

• ChemBase编号: 97337
• 分子式: C11H11FN2O2
• 平均质量: 222.2156432
• 单一同位素质量: 222.08045582
• SMILES: [nH]1c2c(cc(cc2)F)c(c1)CC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)Cc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)
• InChIKey: INPQIVHQSQUEAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid
• IUPAC传统名: tryptophan, 5-fluoro-, DL-; 5-fluorotryptophan
• 别名: DHA 甲酯; 全顺-4,7,10,13,16,19-二十二碳六烯酸甲酯; 顺-4,7,10,13,16,19-二十二碳六烯酸甲酯; DL-5-FLUOROTRYPTOPHAN; 5-Fluoro-DL-tryptophan; DL-5-Fluorotryptophan; NSC 9363; 5-Fluoro D,L-Tryptophan; 2-Amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid; 5-Fluoro-DL-tryptophan; Fame 22:6n-3; U - all-cis-4,7,10,13,16,19-Docosahexaenoic acid methyl ester

登记号

• CAS号: 154-08-5; 2566-90-7
• EC号: 205-822-5
• MDL号: MFCD00005649
• Beilstein号: 22753
• PubChem SID: 24871159; 162083947; 24894736
• PubChem CID: 9577

理论计算性质

• Acid pKa: 2.1247466
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.94331914
• LogD (pH = 7.4): -0.94716156
• Log P: -0.9433259
• 摩尔折射率: 56.4192 cm^3
• 极化性: 22.75195 Å^3
• 极化表面积: 79.11 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

• 外观: white powder
• 熔点: ~265 °C (dec.); 238-239°C; 265 °C (dec.)(lit.); 265(dec.)°C

安全信息

• 保存注意事项: Irritant/Keep Cold
• RTECS编号: YN6825000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (NT)
• 级别: purum
• Empirical Formula (Hill Notation): C11H11FN2O2

详细说明

MP Biomedicals - 05210177

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - F595700

A metabolic antagonist of tryptophan.