tert-butyl N-{[5-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]methyl}carbamate

• ChemBase编号: 32979
• 分子式: C18H29BN2O5
• 平均质量: 364.24426
• 单一同位素质量: 364.21695244
• SMILES: c1(cncc(c1B1OC(C(O1)(C)C)(C)C)CNC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cncc(c1B1OC(C(O1)(C)C)(C)C)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H29BN2O5/c1-16(2,3)24-15(22)21-10-12-9-20-11-13(23-8)14(12)19-25-17(4,5)18(6,7)26-19/h9,11H,10H2,1-8H3,(H,21,22)
• InChIKey: HCYFORKURBLEOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{[5-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]methyl}carbamate
• IUPAC传统名: tert-butyl N-{[5-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]methyl}carbamate
• 别名: tert-Butyl (5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)methylcarbamate; tert-Butyl (5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2 -dioxaborolan-2-yl)pyridin-3-yl)methylcarbamate; tert-Butyl (5-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)methylcarbamate

登记号

• CAS号: 1247726-98-2
• MDL号: MFCD11857725
• PubChem SID: 160996286
• PubChem CID: 46736849

理论计算性质

• Acid pKa: 13.992201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.738528
• LogD (pH = 7.4): 2.7386978
• Log P: 2.7387
• 摩尔折射率: 93.3658 cm^3
• 极化性: 38.592678 Å^3
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C18H29BN2O5

详细说明

Sigma Aldrich - ADE000589

Other Notes
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