benzyl N-[2-hydroxy(1,2-13C2)ethyl](15N)carbamate

• ChemBase编号: 161747
• 分子式: C10H13NO3
• 平均质量: 198.19383857
• 单一同位素质量: 198.09328785
• SMILES: c1(COC(=O)[15NH][13CH2][13CH2]O)ccccc1
• Canonical SMILES: O[13CH2][13CH2][15NH]C(=O)OCc1ccccc1
• InChI: InChI=1S/C10H13NO3/c12-7-6-11-10(13)14-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)/i6+1,7+1,11+1
• InChIKey: SAGINAGERRNGGV-CBEZPVNKSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[2-hydroxy(1,2-^1^3C₂)ethyl](^1^5N)carbamate
• IUPAC传统名: benzyl N-[2-hydroxy(1,2-^1^3C₂)ethyl](^1^5N)carbamate
• 别名: N-(2-Hydroxyethyl)carbamic Acid Phenylmethyl Ester-13C2,15N; (2-Hydroxyethyl)carbamic Acid Benzyl Ester-13C2,15N; 2-(Benzyloxycarbonylamino)ethanol-13C2,15N; N-(Benzyloxycarbonyl)ethanolamine-13C2,15N

登记号

• PubChem SID: 162255882
• PubChem CID: 57369310

理论计算性质

• Acid pKa: 14.540132
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.84704995
• LogD (pH = 7.4): 0.84704995
• Log P: 0.84704995
• 摩尔折射率: 51.8911 cm^3
• 极化性: 20.226488 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethanol; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B286082

Intermediate in the production of labelled Lapatinib

参考文献

• Kline, T., et al.: Bioorg. Med. Chem. Lett., 19, 1340 (2009)