CAS 95-14-7|benzotriazole|1H-1,2,3-benzotriazole|1H-Benzotriazole|1H-苯并三氮唑|1H-Benzotriazole|1,2,3-Benzotriazole|苯并三氮唑|Benzotriazole|1,2,3-苯并三氮唑|BtaH|1<i>H</i>-Benzotriazol|BENZOTRIAZO...

基本信息

化学结构

分子式

C₆H₅N₃

分子量

119.124

精确质量

119.04834718

电荷

InChI

InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

InChIKey

QRUDEWIWKLJBPS-UHFFFAOYSA-N

Canonic Smiles

c1ccc2c(c1)[nH]nn2

Isomeric Smiles

[nH]1c2ccccc2nn1

计算属性

JChem

LogD (pH = 7.4)

1.28

LogD (pH = 5.5)

1.30

Log P

1.30

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

8.63

极化表面积

41.57

极化性

11.42

摩尔折射率

34.06

LOG S

-1.22

数据来源

名称和标识

IUPAC传统名

benzotriazole

IUPAC标准名

1H-1,2,3-benzotriazole

别名

1H-Benzotriazole1H-苯并三氮唑1H-Benzotriazole1,2,3-Benzotriazole苯并三氮唑Benzotriazole1,2,3-苯并三氮唑BtaH1H-BenzotriazolBENZOTRIAZOLE1,2,3-Benzotriazol苯骈三氮唑1H-BenzotriazoleAzimidobenzeneSeetec BTRusmin R1,2,3-Triaza-1H-indene1,2-Aminoazophenylene1,2,3-1H-Benzotriazole2,3-Diazaindole1H-1,2,3-BenzotriazoleBenzisotriazoleNSC 3058BLS 1326AziminobenzeneBenzotriazole solution1H-苯并三唑1H-Benzo[d][1,2,3]triazolebenzotriazolebenzene azimideBTAbenzisotriazoleazimidobenzene2,3-diazaindoleaziminobenzene1,2,-aminozophenylene1,2,3-triaza-1H-indene

名称和标识

数据登录号

EC号

CAS号

Beilstein号

MDL号

PubChem CID

CHEMBL

Chemspider ID

维基百科标题

PubChem SID

2484781016204145224891562164174969

默克索引号

BindingDB数据库

BKMS React数据库

PDBeChem数据库

CompTox数据库

SureChEMBL数据库

BRENDA数据库

2.4.2.221.13.11.522.5.1.47

NMRShiftDB数据库

30096608

PDB数据库

5llz3uzj

CHEBI ID

CHEBI:75331

ACToR数据库

27556-51-0115773-98-3273-02-9

BRENDA Ligand数据库

8945613674551473

PubMed文献链接

2392379023652707

Reaxys Registry

112133

数据登录号

化合物性质

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

MP Biomedicals

02150440

Purity: 99%

05208654

MP Biomedicals Rare Chemical collection

Wikipedia

Benzotriazole

Sigma Aldrich

190446

包装
500 g in poly bottle

12798

General description
请访问滴定中心了解更多信息。

12799

Other Notes
由乙二醛合成胺类的辅助剂1

B11400

包装
100, 500, 750 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

TRC

B206950

Benzotriazole (BT) is an anticorrosive agent well known for its use in aircraft deicing and antifreeze fluids but also used in dishwasher detergents. Benzotriazole is antiestrogenic in vitro but not in vivo.

ChEBI

CHEBI:75331

The simplest member of the class of benzotriazoles that consists of a benzene nucleus fused to a 1H-1,2,3-triazole ring.

描述信息

参考文献

PubChem文献

数据源提供

• Beresford, N., et al.: Toxicol. Appl. Pharmacol., 162, 22 (1986)

• Rollinson, G., et al.: Biotechnol. Lett., 8, 303 (1986)

• Cancilla, D., et al.: Environ. Toxicol. Chem., 16, 430 (1986)

• Giger,

• Cornell, J., et al.: Environ. Toxicol. Chem., 19, 1465 (1986)

• The combination with thionyl chloride (1:1), dissolved in DCM, is a useful and convenient reagent for conversion of alcohols and carboxylic acids to the alkyl or acyl chlorides: Synlett, 1763 (1999).

• For use in the synthesis of indolo[2,3-b]quinolines, see 2-Chloroquinoline, B23443.

• For reviews of Katritzky's extensive work on benzotriazoles as versatile synthetic intermediates, see: Tetrahedron, 47, 2683 (1991); Chem. Soc. Rev., 363 (1994) Synthesis, 445 (1994); 1315 (1995).

参考文献

生物活性

PubChem BioAssay

生物活性