methyl 2-({[(benzyloxy)carbonyl]amino}methyl)-1H-imidazole-5-carboxylate

• ChemBase编号: 87295
• 分子式: C14H15N3O4
• 平均质量: 289.2866
• 单一同位素质量: 289.10625598
• SMILES: [nH]1c(ncc1C(=O)OC)CNC(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)c1cnc([nH]1)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H15N3O4/c1-20-13(18)11-7-15-12(17-11)8-16-14(19)21-9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,15,17)(H,16,19)
• InChIKey: IVNFONIYJVHJGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[(benzyloxy)carbonyl]amino}methyl)-1H-imidazole-5-carboxylate
• IUPAC传统名: methyl 2-({[(benzyloxy)carbonyl]amino}methyl)-3H-imidazole-4-carboxylate
• 别名: Methyl 2-({[(benzyloxy)carbonyl]amino}methyl)-1H-imidazole-5-carboxylate; 2-({[(Benzyloxy)carbonyl]amino}methyl)-5-(methoxycarbonyl)-1H-imidazole; Methyl 2-(aminomethyl)-1H-imidazole-5-carboxylate, 2-CBZ protected

登记号

• CAS号: 1070879-22-9
• MDL号: MFCD11052867
• PubChem SID: 162074406
• PubChem CID: 39345747

理论计算性质

• Acid pKa: 7.5717974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1231205
• LogD (pH = 7.4): 0.95044243
• Log P: 1.1397996
• 摩尔折射率: 74.396 cm^3
• 极化性: 28.647242 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 145-147°C

安全信息

• 保存注意事项: Irritant/Store under Argon