tert-butyl N-(5-formylpyrazin-2-yl)carbamate

• ChemBase编号: 80321
• 分子式: C10H13N3O3
• 平均质量: 223.22852
• 单一同位素质量: 223.09569129
• SMILES: n1c(cnc(c1)C=O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1ncc(nc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H13N3O3/c1-10(2,3)16-9(15)13-8-5-11-7(6-14)4-12-8/h4-6H,1-3H3,(H,12,13,15)
• InChIKey: ARENRXTXYPJFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(5-formylpyrazin-2-yl)carbamate
• IUPAC传统名: tert-butyl N-(5-formylpyrazin-2-yl)carbamate
• 别名: tert-Butyl (5-formylpyrazin-2-yl)carbamate; 2-[(tert-Butoxycarbonyl)amino]-5-formylpyrazine; 5-Aminopyrazine-2-carboxaldehyde, 5-BOC protected; (5-FORMYL-PYRAZIN-2-YL)-CARBAMIC ACID TERT-BUTYL ESTER

登记号

• MDL号: MFCD09907675
• PubChem SID: 162067441
• PubChem CID: 44118835

理论计算性质

• Acid pKa: 12.526432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.430365
• LogD (pH = 7.4): 1.430362
• Log P: 1.4303651
• 摩尔折射率: 58.5487 cm^3
• 极化性: 21.618937 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Corrosive/Store under Argon

产品相关信息

• 纯度: 98%