4-클로로-7-토실-7H-피롤로[2,3-D]피리미딘

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

HCID 44228967

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 479633-63-1
표준 SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1
InChIKey: BTOJSYRZQZOMOK-UHFFFAOYSA-N
분자식: C13H10ClN3O2S
평균 분자량: 307.76 g/mol
단동위원소 질량: 307.01822524

이름 및 식별자

우선 이름: 4-Chloro-7-(p-toluenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine
IUPAC: 4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
현지명: 4-클로로-7-토실-7H-피롤로[2,3-D]피리미딘
영어명: 4-Chloro-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine
분자식: C13H10ClN3O2S
분자량: 307.76

이름 및 동의어

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

이름 더 보기

4-클로로-7-토실-7H-피롤로[2,3-D]피리미딘Tofacitinib 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 73.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 20
형식 전하: 0
복잡도: 445

물리화학적 성질

녹는점: 145 to · 145.0 to 149.0 °C
끓는 점: 505.3 · 505.3±60.0 °C(Predicted)
밀도: 1.49 · 1.49
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름 (약간 용해됨), DMSO (약간 용해됨)
물리적 상태: powder to crystal
산도 계수 (pKa): 1.73 · 1.73±0.30(Predicted)
색상: 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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 2933599590
risk_code: 22
hazard_code: Xn
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도4-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.