4-chloro-5H-pyrrolo[3,2-d]pyrimidine

HCID 5370695

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 84905-80-6
표준 SMILES: Clc1ncnc2cc[nH]c12
InChIKey: ZGJDDWOXVGDTSP-UHFFFAOYSA-N
분자식: C6H4ClN3
평균 분자량: 153.57 g/mol
단동위원소 질량: 153.00937481

이름 및 식별자

우선 이름: 4-chloro-5H-pyrrolo[3,2-d]pyrimidine
IUPAC: 4-chloro-5H-pyrrolo[3,2-d]pyrimidine
영어명: 4-Chloro-5H-pyrrolo[3,2-d] pyrimidine
분자식: C6H4ClN3
분자량: 153.57

이름 및 동의어

4-chloro-5H-pyrrolo[3,2-d]pyrimidine5H-PYRROLO[3,2-D]PYRIMIDINE, 4-CHLORO-4-Chloro-5H-pyrrolo(3,2-d)pyrimidineDTXSID504186765H-Pyrrolo(3,2-d)pyrimidine, 4-chloro-RefChem:521517DTXCID003695235h-pyrrolo3,2-dpyrimidine, 4-chloro-632-937-184905-80-64-CHLORO-5H-PYRROLO[3,2-D] PYRIMIDINEMFCD06658411

이름 더 보기

SW-58SWF-584-CHLORO-5H-PYRROLO[36-chloro-9-deaza-7H-puri4-Chloro-5H-pyrrolo[3,2-d...4-chloro-5H-pyrrolo[2,3-c]pyridine4-CHLORO-5H-PYROLO-[3,2-d]PYRIMIDINE4-Chloro-5H-pyrrol[3,2-d] pyrimidine4-chloro-1H-pyrrolo[3,2-d]pyriMidine

4-chloropyrrolo[3,2-d]pyrimidineCHEMBL5172968SCHEMBL8223SCHEMBL1374153B42CDU5ZGKTofacitinib Impurity 262SCHEMBL27664600GCTFALKRTYVYFB-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 84905-80-6
PubChem CID: 5370695
DTXSID: DTXSID50418676
ChEMBL: CHEMBL5172968
UNII: B42CDU5ZGK
EC Number: 632-937-1
Nikkaji: J1.424.666E

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 41.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 130

물리화학적 성질

녹는점: 186 · 186-188 °C (decomp)(Solv: water (7732-18-5); ethanol (64-17-5))
끓는 점: 325.9 · 325.9±22.0 °C(Predicted)
밀도: 1.531 · 1.531±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 고체
산도 계수 (pKa): 11.58 · 11.58±0.40(Predicted)
색상: 회백색
InChI: InChI=1S/C6H4ClN3/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H
InChIKey: ZGJDDWOXVGDTSP-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C2NC=CC2=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (90.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information5H-Pyrrolo3,2-dpyrimidine, 4-chloro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (90.7%)

안전 데이터

HS 번호: 2933599590
위험 등급: IRRITANT

화학 및 산업

응용 분야

개요4-Chloro-5H-pyrrolo[3,2-d]pyrimidine is a purine analog that inhibits the growth of bacteria by binding to the enzyme DNA gyrase. It has been shown to be effective against staphylococcus and Mycobacterium tuberculosis.

용도4-Chloro-5H-pyrrolo[3,2-d]pyrimidine is a chlorinated pyrrolopyrimidine used in the preparation of compounds with antibacterial and antitumor activities.