(3-aminophenyl)boronic acid hydrate

• ChemBase编号: 32771
• 分子式: C6H10BNO3
• 平均质量: 154.9595
• 单一同位素质量: 155.07537359
• SMILES: B(c1cc(N)ccc1)(O)O.O
• Canonical SMILES: Nc1cccc(c1)B(O)O.O
• InChI: InChI=1S/C6H8BNO2.H2O/c8-6-3-1-2-5(4-6)7(9)10;/h1-4,9-10H,8H2;1H2
• InChIKey: XAEOVQODHLLNKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-aminophenyl)boronic acid hydrate
• IUPAC传统名: M-aminophenylboronic acid hydrate
• 别名: 间氨基苯硼酸; 3-氨基苯硼酸 一水合物; B-(3-Aminophenyl)boronic Acid Hydrate; (3-Aminophenyl)boronic Acid Hydrate; 3-Boronoaniline monohydrate; 3-Aminobenzeneboronic acid monohydrate 99%; 3-Aminophenylboronic acid monohydrate; 3-Aminobenzeneboronic acid; 3-Aminophenylboronic acid monohydrate

登记号

• CAS号: 206658-89-1
• MDL号: MFCD00149554
• Beilstein号: 2936342
• PubChem SID: 160996078; 24857277
• PubChem CID: 14389423

理论计算性质

• Acid pKa: 8.787966
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.85456467
• LogD (pH = 7.4): 0.8392484
• Log P: 0.8566
• 摩尔折射率: 35.3039 cm^3
• 极化性: 14.672286 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Yellow Solid
• 熔点: 93-96 °C(lit.); 93-96°C; 94-96°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere
• 保存注意事项: IRRITANT, HYGROSCOPIC; Irritant/Hygroscopic/Light Sensitive/Keep Cold/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: H2NC6H4B(OH)2 · H2O

详细说明

Sigma Aldrich - 287512

包装
1, 5 g in glass bottle
Application
Reagent used for
• Suzuki-Miyaura cross-coupling1 Reagent used for Preparation of
• Gram-positive antivirulence drugs and inhibitors of Streptococcus agalactiae Stk12
• Regioisomer of Zaleplon (a sedative)1
• Amphiphilic random glycopolymer, which self-assemble to form nanoparticles, with potential as a glucose-sensitive matrix3
• Chemomechanical polymer that expands and contracts in blood plasma with high glucose selectivity4

Toronto Research Chemicals - A622530

3-Aminophenylboronic Acid is a amino substituted aryl boronic acid used as a base for developing amphiphilic, random glycopolymers, which self-assemble to form nanoparticles (NPs) with potential as a glucose-sensitive agent. 3-Aminophenylboronic Acid is a

参考文献

• Jin, X. et al.: Biomacromolecules, 10, 1337 (2009)
• Samoei, G.K. et al.: Angew. Chem. Int. Ed., 45, 5319 (2009)
• Radl, S. et al.: Heterocycles, 80, 1359 (2009)