2,4-ジクロロ-5H-ピロロ[3,2-d]ピリミジン

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

HCID 5375053

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 63200-54-4
標準SMILES: Clc1nc(Cl)c2[nH]ccc2n1
InChIKey: MVTLFDKTYGKJEX-UHFFFAOYSA-N
分子式: C6H3Cl2N3
平均分子量: 188.01 g/mol
単同位体質量: 186.97040246

名称と識別子

優先名称: 2,4-Dichloro-5H-pyrrolo[3,2-d]pyrimidine
IUPAC: 2,4-dichloro-5H-pyrrolo[3,2-d]pyrimidine
現地名: 2,4-ジクロロ-5H-ピロロ[3,2-d]ピリミジン
英語名: 2,4-Dichloro-5H-pyrrolo[3,2-d]pyrimidine
分子式: C6H3Cl2N3
分子量: 188.01

名称と別名

2,4-Dichloro-5H-pyrrolo[3,2-d]pyrimidineDTXSID204187492,4-dichloro-5H-pyrrolo(3,2-d)pyrimidineRefChem:443326DTXCID30369596810-549-563200-54-42,4-Dichloropyrrolo[3,2-d]pyrimidine2,4-Dichloro-1H-pyrrolo[3,2-d]pyrimidine1310680-17-1MFCD080592812,4-Dichloro-3H-pyrrolo[3,2-d]pyrimidine

名称をさらに表示

2,4-ジクロロ-5H-ピロロ[3,2-d]ピリミジンSW-122SWF-1222,4-Dichloro-5H-pyrroL2-d]pyriMidineo[3,2-d]pyrimidine4-dichloro-5H-pyrrolo[32,6-dichloro-9-deazapurine2,4-Dichloro-5H-pyrrolo[3...

4,2-Dichloro-5H-pyrrolo[3,2-d]pyrimidine5H-PYRROLO[3,2-D]PYRIMIDINE, 2,4-DICHLORO-SCHEMBL1021282SCHEMBL1674225CHEMBL3236416DYXMNZRXOLJCKW-UHFFFAOYSA-NEBC-75138MFCD22460477

データベース識別子

CAS: 63200-54-4
PubChem CID: 5375053
DTXSID: DTXSID20418749
ChEMBL: CHEMBL3236416
EC Number: 810-549-5
Nikkaji: J284.384F

物性

構造計算による物性

XLogP: 2.3
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: 11
形式電荷: 0
複雑度: 155

物理化学的性質

融点: 226 · 226-228 °C(Solv: water (7732-18-5); methanol (67-56-1))
沸点: 306.2 · 306.2±24.0 °C(Predicted)
比重(密度): 1.675 · 1.675±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 10.67 · 10.67±0.40(Predicted)
InChI: InChI=1S/C6H3Cl2N3/c7-5-4-3(1-2-9-4)10-6(8)11-5/h1-2,9H
InChIKey: MVTLFDKTYGKJEX-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(Cl)=C2NC=CC2=N1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 5 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2933599590
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用2,4-Dichloro-5H-pyrrolo[3,2-d]pyrimidine is an organic intermediate. It can be used to prepare a pyrrolo[3,2-d]pyrimidinone analogue, which is a potent DPP-IV inhibitor that is able to effectively lower blood glucose without causing risks such as weight gain and hypoglycaemia, and achieve prolonged therapeutic control of blood glucose.