CAS 862723-42-0|1H-Indazole-5-boronic acid, pinacol ester|5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole|5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole|5-(4,4,5,5-Tetramethyl-1,3,2-dioxabo...

基本信息

化学结构

分子式

C₁₃H₁₇BN₂O₂

分子量

244.09728

精确质量

244.13830819

电荷

InChI

InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-5-6-11-9(7-10)8-15-16-11/h5-8H,1-4H3,(H,15,16)

InChIKey

SAGPUUKLGWNGOS-UHFFFAOYSA-N

Canonic Smiles

CC1(C)OB(OC1(C)C)c1ccc2c(c1)cn[nH]2

Isomeric Smiles

B1(c2ccc3c(c2)cn[nH]3)OC(C)(C)C(O1)(C)C

计算属性

JChem

Acid pKa

11.122487

质子受体

质子供体

LogD (pH = 5.5)

3.3223915

LogD (pH = 7.4)

3.3223197

Log P

3.3224

摩尔折射率

65.7282

极化性

28.329151

极化表面积

47.14

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

别名

1H-Indazole-5-boronic acid, pinacol ester5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazoleINDAZOLE-5-BORONIC ACID PINACOL ESTER5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole1H-吲唑-5-硼酸频哪醇酯5-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)-1H-吲唑1H-Indazole-5-boronic acid pinacol ester

IUPAC传统名

5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

IUPAC标准名

5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

名称和标识

数据登录号

PubChem CID

17750469

PubChem SID

162074441

CAS号

862723-42-0