[6-(dimethylamino)pyridin-3-yl]boronic acid hydrate

• ChemBase编号: 84744
• 分子式: C7H13BN2O3
• 平均质量: 184.00072
• 单一同位素质量: 184.10192269
• SMILES: n1c(ccc(c1)B(O)O)N(C)C.O
• Canonical SMILES: OB(c1ccc(nc1)N(C)C)O.O
• InChI: InChI=1S/C7H11BN2O2.H2O/c1-10(2)7-4-3-6(5-9-7)8(11)12;/h3-5,11-12H,1-2H3;1H2
• InChIKey: KIAVEKTZSDRSQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-(dimethylamino)pyridin-3-yl]boronic acid hydrate
• IUPAC传统名: 6-(dimethylamino)pyridin-3-ylboronic acid hydrate
• 别名: 5-Borono-2-(dimethylamino)pyridine hydrate; 6-(Dimethylamino)pyridine-3-boronic acid hydrate; 2-(DIMETHYLAMINO)PYRIDINE-5-BORONIC ACID HYDRATE

登记号

• CAS号: 579525-46-5; 1256355-24-4
• MDL号: MFCD06656059
• PubChem SID: 162071860
• PubChem CID: 44119093

理论计算性质

• Acid pKa: 8.737002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0633932
• LogD (pH = 7.4): 1.2672395
• Log P: 1.2909
• 摩尔折射率: 43.1887 cm^3
• 极化性: 17.46349 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

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

产品相关信息

• 纯度: 98%