(4S,5S)-2-butyl-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide

• ChemBase编号: 32655
• 分子式: C12H23BN2O4
• 平均质量: 270.13302
• 单一同位素质量: 270.17508763
• SMILES: B1(O[C@@H]([C@H](O1)C(=O)N(C)C)C(=O)N(C)C)CCCC
• Canonical SMILES: CCCCB1O[C@@H]([C@H](O1)C(=O)N(C)C)C(=O)N(C)C
• InChI: InChI=1S/C12H23BN2O4/c1-6-7-8-13-18-9(11(16)14(2)3)10(19-13)12(17)15(4)5/h9-10H,6-8H2,1-5H3/t9-,10-/m0/s1
• InChIKey: AFQWQRBBIZKYTE-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (4S,5S)-2-butyl-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide
• IUPAC传统名: (4S,5S)-2-butyl-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide
• 别名: 2-丁基-N,N,N′N′-四甲基-二杂戊硼烷-(4S,5S)-二甲酰胺; 2-丁基-1,3,2-二氧硼戊环-4S,5S-二羧酸双(二甲氨基化合物); Butylboronic acid N,N,N',N'-tetramethyl-L-tartaric acid diamide ester; (4R,5R)-2-Butyl-N,N,N',N'-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide; 2-Butyl-1,3,2-dioxaborolane-4S,5S-dicarboxylic acid bis-dimethylamide; (4S,5S)-2-Butyl-N,N,N′N′-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide; Butylboronic acid N,N,N′,N′-tetramethyl-D-tartaric acid diamide ester

登记号

• CAS号: 161344-85-0; 161344-84-9
• MDL号: MFCD05663838; MFCD04113606
• PubChem SID: 24881537; 160995962
• PubChem CID: 10978509

理论计算性质

• 极化性: 27.931314 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.061124
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1788999
• LogD (pH = 7.4): 1.1788906
• Log P: 1.1789
• 摩尔折射率: 66.5981 cm^3

分子性质

理化性质

• 沸点: 178-179°C; 305-306 °C(lit.)
• 闪点: >110 °C; >110°C; >230 °F
• 密度: 1.072; 1.096 g/mL at 25 °C(lit.)
• 折射率: 1.478; n20/D 1.4780(lit.)
• 比旋光度: [α]20/D +106°, c = 1% in chloroform

安全信息

• 保存注意事项: IRRITANT; Irritant/Moisture Sensitive/Store under Argon
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C12H23BN2O4

详细说明

Sigma Aldrich - 594806

包装
1, 5 g in glass bottle