tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate

• ChemBase编号: 173399
• 分子式: C9H19NO3
• 平均质量: 189.25206
• 单一同位素质量: 189.13649347
• SMILES: CN(CCCO)C(=O)OC(C)(C)C
• Canonical SMILES: OCCCN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C9H19NO3/c1-9(2,3)13-8(12)10(4)6-5-7-11/h11H,5-7H2,1-4H3
• InChIKey: GJGLBUZZTLPCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate
• IUPAC传统名: tert-butyl N-(3-hydroxypropyl)-N-methylcarbamate
• 别名: N-(3-Hydroxypropyl)-N-methyl-carbamic Acid 1,1-Dimethylethyl Ester; 1,1-Dimethylethyl (3-Hydroxypropyl)methylcarbamate; 3-(N-tert-Butoxycarbonyl-N-methylamino)propanol; N-Methyl-N-boc-aminopropan-3-ol

登记号

• CAS号: 98642-44-5
• PubChem SID: 164229309
• PubChem CID: 10375241

理论计算性质

• Acid pKa: 15.93242
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.46017233
• LogD (pH = 7.4): 0.46017233
• Log P: 0.46017233
• 摩尔折射率: 50.8462 cm^3
• 极化性: 19.85728 Å^3
• 极化表面积: 49.77 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: Chloroform; Dichloromethane; DMSO; Ethyl Acetate
• 外观: Light Yellow Oil

安全信息

• 保存条件: Refrigerator

参考文献

• Jackson, S., et al.: Bioorg. Med. Chem., 13, 2723 (2005)
• Chittiboyina, A., et al.: J. Med. Chem., 49, 4072 (2005)