CAS 874290-93-4|3,3-dimethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea|4-[(Dimethylcarbamoyl)amino]benzeneboronic acid, pinacol ester 95%|3,3-dimethyl-1-[4-(tetramethyl-1,3,2-dioxaborola...

基本信息

化学结构

分子式

C₁₅H₂₃BN₂O₃

分子量

290.16572

精确质量

290.18017301

电荷

InChI

InChI=1S/C15H23BN2O3/c1-14(2)15(3,4)21-16(20-14)11-7-9-12(10-8-11)17-13(19)18(5)6/h7-10H,1-6H3,(H,17,19)

InChIKey

WFCXDAQSTGDHCJ-UHFFFAOYSA-N

Canonic Smiles

CN(C(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C

Isomeric Smiles

B1(c2ccc(cc2)NC(=O)N(C)C)OC(C(O1)(C)C)(C)C

计算属性

JChem

Acid pKa

12.644677

质子受体

质子供体

LogD (pH = 5.5)

3.4477

LogD (pH = 7.4)

3.4476976

Log P

3.4477

摩尔折射率

79.0462

极化性

31.854492

极化表面积

50.8

可自由旋转的化学键

里宾斯基五规则

true

数据来源

学术数据

产品目录

数据来源

名称和标识

IUPAC传统名

3,3-dimethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

别名

4-[(Dimethylcarbamoyl)amino]benzeneboronic acid, pinacol ester 95%4-(3-Dimethylureido)benzeneboronic acid, pinacol ester4-(3,3-Dimethylureido)benzeneboronic acid pinacol ester4-(3,3-二甲基脲)苯硼酸频哪酯1,1-Dimethyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea1,1-Dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

IUPAC标准名

3,3-dimethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

名称和标识

数据登录号

PubChem CID

PubChem SID

MDL号

CAS号