CAS 100-55-0|pyridin-3-ylmethanol|Pyridin-3-Ylmethanol|pyridin-3-ylmethanol|3-(Hydroxymethyl)pyridine|(Pyridin-3-yl)methanol|β pyridylcarbinol|3-pyridylmethanol|3-Pyridinemethanol|3-Pyridylcarbinol...

基本信息

化学结构

分子式

C₆H₇NO

分子量

109.12588

精确质量

109.05276385

电荷

InChI

InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2

InChIKey

MVQVNTPHUGQQHK-UHFFFAOYSA-N

Canonic Smiles

OCc1cccnc1

Isomeric Smiles

OCc1cccnc1

计算属性

JChem

LogD (pH = 7.4)

-0.01

LogD (pH = 5.5)

-0.07

Log P

-0.01

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

4.73

极化表面积

33.12

极化性

11.23

摩尔折射率

30.72

LOG S

0.31

数据来源

名称和标识

IUPAC传统名

pyridin-3-ylmethanol β pyridylcarbinol

别名

Pyridin-3-Ylmethanol3-(Hydroxymethyl)pyridine(Pyridin-3-yl)methanol3-pyridylmethanol3-Pyridinemethanol3-PyridylcarbinolNicotinyl alcohol3-(Hydroxymethyl)pyridineω-羟基-3-皮考啉3-(羟甲基)吡啶吡啶-3-甲醇ω-Hydroxy-3-picoline3-Pyridinemethanol3-Pyridyl carbinol3-吡啶甲醇Nicotinyl alcohol3-Pyridinemethanol吡啶-3-甲醇3-pyridinylmethanol3-pyridinemethanolbeta-pyridinecarbinol3-pyridinylcarbinol3-pyridylcarbinolnicotinyl alcoholnicotinic alcoholpyridine 3-methanol3-picolyl alcoholbeta-picolyl alcohol3-pyridinemethanol3-pyridylmethanol3-(hydroxymethyl)pyridineomega-hydroxy-3-picolinebeta-pyridylcarbinolpyridine-3-carbinol

IUPAC标准名

pyridin-3-ylmethanol (pyridin-3-yl)methanol

名称和标识

数据登录号

CAS号

100-55-0

MDL号

MFCD00006407

PubChem SID

2489878916096720346507177377715891

EC号

Beilstein号

PubChem CID

维基百科标题

ATC码

Chemspider ID

默克索引号

PDB数据库

BRENDA数据库

3.5.1.192.3.1.2861.1.1.1681.1.1.2651.1.1.2701.1.1.331.11.2.11.1.1.21.1.1.211.1.1.16.3.4.211.8.5.33.2.2.5

BindingDB数据库

92860

BKMS React数据库

1646621071419150217592416398898204

BRENDA Ligand数据库

1071411759249820491502164662163988

Drug Central Database

1,921

PDBeChem数据库

PYF

PubMed文献链接

634634457965294883785

Rhea数据库

CHEMBL

SABIO-RK数据库

DrugBank ID

LINCS数据库

NMRShiftDB数据库

CompTox数据库

CHEBI ID

ACToR数据库

SureChEMBL数据库

数据登录号

化合物性质

分子相关蛋白质

PDB Bank

1R16

分子相关蛋白质

分子图谱

暂无数据

点击上传数据

描述信息

DrugBank

DB04145

Drug Groups

experimental

Description

A direct-acting peripheral vasodilator that causes flushing and may decrease blood pressure. It is used in vasospasm and threatened gangrene. [PubChem]

MP Biomedicals

02157473

(3-Pyridylcarbinol; 3-Pyridinemethanol)
1 ml = approx. 1.12 g

Wikipedia

Nicotinyl_alcohol

Sigma Aldrich

P66807

包装
5, 100 g in glass bottle

ChEBI

CHEBI:45213

A member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3 .

描述信息

参考文献

PubChem文献

数据源提供

• 3-Picolyl esters can be prepared by carbodiimide coupling and have been used for protection of the side chain carboxyl groups of aspartic and glutamic acids in peptide synthesis: J. Org. Chem., 53, 5386 (1988). See Appendix 6.

参考文献

生物活性

PubChem BioAssay

生物活性

名称和标识

IUPAC传统名

pyridin-3-ylmethanol β pyridylcarbinol

别名

IUPAC标准名

pyridin-3-ylmethanol (pyridin-3-yl)methanol

数据登录号

CAS号

100-55-0

MDL号

MFCD00006407

PubChem SID

2489878916096720346507177377715891

EC号

Beilstein号

PubChem CID

维基百科标题

ATC码

Chemspider ID

默克索引号

PDB数据库

BRENDA数据库

3.5.1.192.3.1.2861.1.1.1681.1.1.2651.1.1.2701.1.1.331.11.2.11.1.1.21.1.1.211.1.1.16.3.4.211.8.5.33.2.2.5

BindingDB数据库

92860

BKMS React数据库

1646621071419150217592416398898204

BRENDA Ligand数据库

1071411759249820491502164662163988

Drug Central Database

1,921

PDBeChem数据库

PYF

PubMed文献链接

634634457965294883785

Rhea数据库

CHEMBL

SABIO-RK数据库

DrugBank ID

LINCS数据库

NMRShiftDB数据库

CompTox数据库

CHEBI ID

ACToR数据库

SureChEMBL数据库

分子相关蛋白质

描述信息

DB04145

Drug Groups

experimental

Description

A direct-acting peripheral vasodilator that causes flushing and may decrease blood pressure. It is used in vasospasm and threatened gangrene. [PubChem]

MP Biomedicals

02157473

(3-Pyridylcarbinol; 3-Pyridinemethanol)
1 ml = approx. 1.12 g

Wikipedia

Nicotinyl_alcohol

Sigma Aldrich

P66807

包装
5, 100 g in glass bottle

ChEBI

CHEBI:45213

A member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3 .

参考文献