(1-benzothiophen-2-yl)boronic acid

• ChemBase编号: 3953
• 分子式: C8H7BO2S
• 平均质量: 178.01598
• 单一同位素质量: 178.02598086
• SMILES: OB(O)c1cc2c(s1)cccc2
• Canonical SMILES: OB(c1cc2c(s1)cccc2)O
• InChI: InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
• InChIKey: YNCYPMUJDDXIRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-yl)boronic acid
• IUPAC传统名: C8H7BO2S; 1-benzothiophen-2-ylboronic acid
• 别名: 苯并[b]噻吩-2-硼酸; 苯并噻吩-2-硼酸; 1-苯并噻吩-2-硼酸; 苯并噻吩-2-基硼酸; 苯并噻吩-2-硼酸; 苯并[b]噻吩-2-基硼酸; Benzo[b]thiophen-2-ylboronic acid; Benzo[b]thiophene-2-boronic acid; 1-benzothien-2-ylboronic acid; 1-Benzothiophen-2-ylboronic acid; 1-Benzothiophene-2-boronic acid; Benzothiophen-2-ylboronic acid; Benzo[b]thien-2-ylboronic acid; Thianaphthene-2-boronic acid; 1-benzothiophen-2-ylboronic acid; Benzo[B]Thiophene-2-Boronic Acid; Benzothiophene-2-boronic acid

登记号

• CAS号: 162607-15-0; 98437-23-1
• EC号: 000-000-0
• MDL号: MFCD01075674
• Beilstein号: 1637924
• PubChem SID: 46506748; 24873314; 160967388; 24845673
• PubChem CID: 2359

理论计算性质

JChem

• Acid pKa: 7.905055
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3084037
• LogD (pH = 7.4): 2.1924584
• Log P: 2.3101
• 摩尔折射率: 43.1035 cm^3
• 极化性: 19.717253 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.84
• LOG S: -2.96
• 溶解度: 1.94e-01 g/l

分子性质

理化性质

• 熔点: 252-255(dec.)°C; 252-256 °C; 255-257°C; 256-260 °C(lit.); ca 255°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 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: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97.0% (TLC); 97%; 98%
• 级别: purum
• Empirical Formula (Hill Notation): C8H7BO2S

详细说明

DrugBank - DB04360

Drug information: experimental

Sigma Aldrich - 499978

Other Notes
含不定量的酸酐
包装
5, 25 g in glass bottle
Application
Reactant involved in:
• PDE4 inhibitors1
• Chemoselective modification of oncolytic adenovirus2
• Synthesis of phosphorescent sensor for quantification of copper(II) ion3
• UV promoted phenanthridine syntheses4
• Preparation of CYP11B1 inhibitors for treatment of cortisol dependent diseases5
• Suzuki-Miyaura cross-coupling reactions6

Sigma Aldrich - 04092

Application
Suzuki 偶联反应的结构单元