4-クロロ-7-(p-トルエンスルホニル)-7H-ピロロ[2,3-d]ピリミジン

4-Chloro-7-(p-toluenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine

HCID 44228967

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 479633-63-1
標準SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1
InChIKey: BTOJSYRZQZOMOK-UHFFFAOYSA-N
分子式: C13H10ClN3O2S
平均分子量: 307.76 g/mol
単同位体質量: 307.01822524

名称と識別子

優先名称: 4-Chloro-7-(p-toluenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine
IUPAC: 4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
現地名: 4-クロロ-7-(p-トルエンスルホニル)-7H-ピロロ[2,3-d]ピリミジン
英語名: 4-Chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine
分子式: C13H10ClN3O2S
分子量: 307.76

名称と別名

4-Chloro-7-(p-toluenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine4-Chloro-7-(p-toluenesulfonyl)-7H-pyrrolo(2,3-d)pyrimidineRefChem:521664811-000-24-Chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine479633-63-1MFCD099079394-chloro-7-(4-methylbenzenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine7H-PYRROLO[2,3-D]PYRIMIDINE, 4-CHLORO-7-[(4-METHYLPHENYL)SULFONYL]-4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidineTofacitinib Impurity 094-CHLORO-7-(P-TOLYLSULFONYL)PYRROLO[2,3-D]PYRIMIDINE

名称をさらに表示

4-クロロ-7-(p-トルエンスルホニル)-7H-ピロロ[2,3-d]ピリミジン4-クロロ-7-トシル-7H-ピロロ[2,3-d]ピリミジン4-クロロ-7-[(4-メチルベンゼン)スルホニル]-7H-ピロロ[2,3-D]ピリミジンTofacitinib Impurity 204-Chloro-7-(toluene-4-sulfonyl)-7H-pyrrolo[2,3-d]pyrimidineTofacitinib-9Tofacitinib imurityTofatinib Impurity 1Tofatinib Impurity PTofacitinib Impurity RTofacitinib Impurity 53Tofacitinib Impurity 1634-Chloro-7-tosyl-7H-pyrro...

4-Chloro-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidineTofacitinib Impurity DC3036Chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine4-CHLORO-7-[(4-METHYLBENZENE)SULFONYL]-7H-PYRROLO[2,3-D]PYRIMIDINE4-Chloro-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidine; 4-Chloro-7-(4-methylphenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine; 4-Chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine;Tofacitinib Impurity D4-Chloro-7-(4-methylb

データベース識別子

CAS: 479633-63-1
PubChem CID: 44228967
DTXSID: DTXSID00657957
UNII: 9GB58L7D4M
EC Number: 811-000-2

物性

構造計算による物性

XLogP: 3.2
極性表面積: 73.2 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 20
形式電荷: 0
複雑度: 445

物理化学的性質

融点: 145 to · 145.0 to 149.0 °C
沸点: 505.3 · 505.3±60.0 °C(Predicted)
比重(密度): 1.49 · 1.49
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: Chloroform (Slightly), DMSO (Slightly)
外見: powder to crystal
酸解離定数(Pka): 1.73 · 1.73±0.30(Predicted)
色: White to Orange to Green
InChI: InChI=1S/C13H10ClN3O2S/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h2-8H,1H3
InChIKey: BTOJSYRZQZOMOK-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C2C=CN(S(C3=CC=C(C)C=C3)(=O)=O)C2=N1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

hs_code: 2933599590
risk_code: 22
hazard_code: Xn
hazard_class: IRRITANT

化学と産業

応用分野

使用4-Chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine is a reagent in the synthesis of (+)-tofacitinib, a selective Janus kinase 3 inhibitor (JAK3) and an immunosuppressant drug.