4-{[(tert-butoxy)carbonyl]amino}-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 91886
• 分子式: C11H16N2O4
• 平均质量: 240.25574
• 单一同位素质量: 240.111007
• SMILES: n1(c(cc(c1)NC(=O)OC(C)(C)C)C(=O)O)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cn(c(c1)C(=O)O)C
• InChI: InChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)12-7-5-8(9(14)15)13(4)6-7/h5-6H,1-4H3,(H,12,16)(H,14,15)
• InChIKey: GOLAEMFBWAIGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(tert-butoxy)carbonyl]amino}-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 4-[(tert-butoxycarbonyl)amino]-1-methylpyrrole-2-carboxylic acid
• 别名: 4-(Boc-氨基)-1-甲基吡咯-2-羧酸; 4-[(tert-Butoxycarbonyl)amino]-1-methyl-1H-pyrrole-2-carboxylic acid; 4-[(tert-Butoxycarbonyl)amino]-2-carboxy-1-methyl-1H-pyrrole; 4-Amino-1-methyl-1H-pyrrole-2-carboxylic acid, 4-BOC protected 97%; 4-(Boc-amino)-1-methylpyrrole-2-carboxylic acid; 4-[(tert-butoxycarbonyl)amino]-1-methyl-1H-pyrrole-2-carboxylic acid

登记号

• CAS号: 77716-11-1
• MDL号: MFCD02094544
• Beilstein号: 4470648
• PubChem SID: 162078584; 24850753
• PubChem CID: 2735636

理论计算性质

• Acid pKa: 3.3799298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34140226
• LogD (pH = 7.4): -1.6425532
• Log P: 1.7653512
• 摩尔折射率: 63.1394 cm^3
• 极化性: 23.318846 Å^3
• 极化表面积: 80.56 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

• 熔点: 156-160 °C (dec.); 156-160°C(dec.)°C

安全信息

• 保存注意事项: Harmful/Irritant
• 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: ≥99.0% (HPLC); 97%
• Empirical Formula (Hill Notation): C11H16N2O4

详细说明

Sigma Aldrich - 17852

Other Notes
用于制备在生物技术中调节基因表达所需杂环芳族低聚酰胺的非天然氨基酸1,2
包装
1 g in poly tube