CAS 945863-21-8|N-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide|6-(Methylcarbamoyl)pyridine-3-boronic acid, pinacol ester|N-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-...

基本信息

化学结构

分子式

C₁₃H₁₉BN₂O₃

分子量

262.11256

精确质量

262.14887288

电荷

InChI

InChI=1S/C13H19BN2O3/c1-12(2)13(3,4)19-14(18-12)9-6-7-10(16-8-9)11(17)15-5/h6-8H,1-5H3,(H,15,17)

InChIKey

LUMBLRWRRONQMO-UHFFFAOYSA-N

Canonic Smiles

CNC(=O)c1ccc(cn1)B1OC(C(O1)(C)C)(C)C

Isomeric Smiles

O1B(c2cnc(cc2)C(=O)NC)OC(C1(C)C)(C)C

计算属性

JChem

Acid pKa

13.906903

质子受体

质子供体

LogD (pH = 5.5)

1.8851987

LogD (pH = 7.4)

1.8851999

Log P

1.8852

摩尔折射率

67.1593

极化性

27.792768

极化表面积

60.45

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

N-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide6-[(Methylamino)carbonyl]pyridine-3-boronic acid, pinacol ester6-(Methylcarbamoyl)pyridine-3-boronic acid, pinacol ester2-(Methylcarbamoyl)pyridine-5-boronic acid, pinacol ester2-(Methylcarbamoyl)pyridine-5-boronic acid pinacol ester2-(Methylaminocarbonyl)pyridine-5-boronic acid pinacol ester2-(甲基胺基甲酰基)吡啶-5-硼酸频哪酯

IUPAC标准名

N-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide

IUPAC传统名

N-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide

名称和标识

数据登录号

MDL号

MFCD08458483

CAS号

945863-21-8

PubChem CID

44119560