(quinolin-3-yl)boronic acid

• ChemBase编号: 10048
• 分子式: C9H8BNO2
• 平均质量: 172.97632
• 单一同位素质量: 173.0648089
• SMILES: n1cc(cc2ccccc12)B(O)O
• Canonical SMILES: OB(c1cnc2c(c1)cccc2)O
• InChI: InChI=1S/C9H8BNO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6,12-13H
• InChIKey: YGDICLRMNDWZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (quinolin-3-yl)boronic acid
• IUPAC传统名: quinolin-3-ylboronic acid
• 别名: 喹啉-3-硼酸; 3-喹啉硼酸; 3-Boronoquinoline; Quinoline-3-boronic acid; Quinoline-3-boronic acid; 3-Quinolineboronic acid; 3-Quinolineboronic acid; (3-Quinolinyl)boronic acid; (3-Quinolyl)boronic acid; Quinolin-3-ylboronic acid; quinolin-3-ylboronic acid

登记号

• CAS号: 191162-39-7
• EC号: 000-000-0
• MDL号: MFCD02183527
• Beilstein号: 8764547
• PubChem SID: 160973355
• PubChem CID: 2734663

理论计算性质

• Acid pKa: 8.455499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.725628
• LogD (pH = 7.4): 1.69271
• Log P: 1.7292
• 摩尔折射率: 44.5248 cm^3
• 极化性: 20.18036 Å^3
• 极化表面积: 53.35 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

• 熔点: >300°C; 175-183°C; 191-196 °C
• 疏水性(logP): 1.482

安全信息

• 保存注意事项: IRRITANT, KEEP COLD; Irritant/Keep Cold
• 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: 26-36-37; 26-37
• TSCA收录: false; 否
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 97%; 98%
• 级别: technical grade
• Empirical Formula (Hill Notation): C9H8BNO2

详细说明

Sigma Aldrich - 709522

General description
可能含不定量的酸酐
包装
1 g in glass bottle
Application
Reactant for:
• Preparation of P1-substituted symmetry-based human immunodeficiency virus protease inhibitors with antiviral activity against drug-resistant viruses1
• Preparation of heterobiaryls via Suzuki-Miyaura cross-coupling with heteroaryl halides in continuous flow2
• Preparation of Ph and heterocyclic(pyridinyl)pyrazolyl)pyridines as TGF-1 and activin A signalling inhibitors3
• Copper-mediated trifluoromethylation4
• Synthesis and bioactivity of combretastatin analogs via regioselective Suzuki coupling of dihaloheteroaromatic compounds5
• Suzuki-Miyaura cross-coupling reactions6

Sigma Aldrich - 691909

Application
可能含不定量的酸酐。
Reactant for:
• Preparation of P1-substituted symmetry-based human immunodeficiency virus protease inhibitors with antiviral activity against drug-resistant viruses1
• Preparation of heterobiaryls via Suzuki-Miyaura cross-coupling with heteroaryl halides in continuous flow2
• Preparation of Ph and heterocyclic(pyridinyl)pyrazolyl)pyridines as TGF-1 and activin A signalling inhibitors3
• Copper-mediated trifluoromethylation4
• Synthesis and bioactivity of combretastatin analogs via regioselective Suzuki coupling of dihaloheteroaromatic compounds5
• Suzuki-Miyaura cross-coupling reactions6
包装
1, 5 g in glass bottle