4-クロロ-5H-ピロロ[3,2-D]ピリミジン

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

HCID 5370695

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 84905-80-6
標準SMILES: Clc1ncnc2cc[nH]c12
InChIKey: ZGJDDWOXVGDTSP-UHFFFAOYSA-N
分子式: C6H4ClN3
平均分子量: 153.57 g/mol
単同位体質量: 153.00937481

名称と識別子

優先名称: 4-chloro-5H-pyrrolo[3,2-d]pyrimidine
IUPAC: 4-chloro-5H-pyrrolo[3,2-d]pyrimidine
現地名: 4-クロロ-5H-ピロロ[3,2-D]ピリミジン
英語名: 4-Chloro-5H-pyrrolo[3,2-d] pyrimidine
分子式: C6H4ClN3
分子量: 153.57

名称と別名

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

名称をさらに表示

4-クロロ-5H-ピロロ[3,2-D]ピリミジン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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.4
極性表面積: 41.6 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 130

物理化学的性質

融点: 186 · 186-188 °C (decomp)(Solv: water (7732-18-5); ethanol (64-17-5))
沸点: 325.9 · 325.9±22.0 °C(Predicted)
比重(密度): 1.531 · 1.531±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
酸解離定数(Pka): 11.58 · 11.58±0.40(Predicted)
色: Off-white
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

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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%)

安全データ

hs_code: 2933599590
hazard_class: IRRITANT

化学と産業

応用分野

説明4-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.

使用4-Chloro-5H-pyrrolo[3,2-d]pyrimidine is a chlorinated pyrrolopyrimidine used in the preparation of compounds with antibacterial and antitumor activities.