2-acetamido-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 89734
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: [nH]1c2ccccc2c(c1)CC(NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
• InChIKey: DZTHIGRZJZPRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: N-acetyltryptophan
• 别名: N-乙酰-DL-色氨酸; DL-ACETYL TRYPTOPHAN; Ac-DL-Trp-OH; N-Acetyl-DL-tryptophan 99%; N-Acetyl-DL-tryptophan; N-ACETYL-DL-TRYPTOPHAN

登记号

• CAS号: 87-32-1
• EC号: 201-739-3
• MDL号: MFCD00005644
• Beilstein号: 89478
• PubChem SID: 162076590; 24891071
• PubChem CID: 2002

理论计算性质

• Acid pKa: 4.1183767
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.40099344
• LogD (pH = 7.4): -2.0920737
• Log P: 0.99522364
• 摩尔折射率: 65.6466 cm^3
• 极化性: 26.452345 Å^3
• 极化表面积: 82.19 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: 1 M NaOH: soluble0.1 g/10 mL, clear, colorless to almost colorless
• 熔点: 204-206 °C (dec.)(lit.); 204-206°C (dec.); 205(dec.)°C; 206-208 °C; ca 205°C dec.
• 比旋光度: [α]/D -0.1 to +0.1, c = 1 g/10 mL in 1 M NaOH

安全信息

• 保存条件: 2-8°C, Desiccate
• 保存注意事项: Keep Cold
• 德国WGK号: 3
• TSCA收录: 是
• 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%; ≥99.0% (T); 98%; 99%; 99.0-101.0% (w/w)
• 级别: puriss.
• 适用性: corresponds for identity (IR)
• 燃烧残渣: ≤0.1%
• 杂质: ≤0.5% free tryptophan; ≤10 mg/kg heavy metals
• 痕量阳离子: Fe: ≤10 mg/kg; NH4+: ≤200 mg/kg
• 干燥失重: ≤0.5% loss on drying
• 产品质量级别: GMP
• Empirical Formula (Hill Notation): C13H14N2O3

详细说明

MP Biomedicals - 02100142

Purity: 99%
Crystalline

MP Biomedicals - 05212425

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A6251

包装
1 kg in poly bottle
5, 25 g in poly bottle

Sigma Aldrich - 855804

包装
100 g in glass bottle