4,4'-(6-クロロピリミジン-2,4-ジイル)ジモルホリン

4,4'-(6-Chloropyrimidine-2,4-diyl)dimorpholine

HCID 686334

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 10244-24-3
標準SMILES: Clc1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: KIWUTYCMQNZUPX-UHFFFAOYSA-N
分子式: C12H17ClN4O2
平均分子量: 284.74 g/mol
単同位体質量: 284.1040035

名称と識別子

優先名称: 4,4'-(6-Chloropyrimidine-2,4-diyl)dimorpholine
IUPAC: 4-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)morpholine
現地名: 4,4'-(6-クロロピリミジン-2,4-ジイル)ジモルホリン
英語名: 4,4'-(6-chloropyriMidine-2,4-diyl)diMorpholine
分子式: C12H17ClN4O2
分子量: 284.74

名称と別名

10244-24-34,4'-(6-Chloropyrimidine-2,4-diyl)dimorpholineDTXSID00350698RefChem:284467DTXCID40301765696-239-96-Chloro-2,4-bis(4-morpholinyl)pyrimidineMorpholine, 4,4'-(6-chloro-2,4-pyrimidinediyl)bis-MFCD018731504-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)morpholine4-[4-chloro-6-(morpholin-4-yl)pyrimidin-2-yl]morpholine2,4-dimorpholino-6-chloropyrimidine

名称をさらに表示

4,4'-(6-クロロピリミジン-2,4-ジイル)ジモルホリン2,4-ジ(4-モルホリニル)-6-クロロピリミジン2,4-ジモルホリノ-6-クロロピリミジン4-[4-クロロ-6-(モルホリン-4-イル)ピリミジン-2-イル]モルホリン100056EOS-61273Poloxamer 124 (L44)6-Chloro-2,4-di(4-morpholinyl)4-chloro-2,6-diMorpholinopyriMidine6-Chloro-2,4-di(4-morpholinyl)pyrimidine-(6-Chloropyrimidine-2,4-diyl)dimorpholine2,4-Bis(morpholin-4-yl)-6-chloropyrimidine

ChemDiv1_005701Oprea1_3245704,4/'-(6-Chloropyrimidine-2,4-diyl)dimorpholineSCHEMBL855348orb3143930HMS603D03KIWUTYCMQNZUPX-UHFFFAOYSA-NCS-M0292

データベース識別子

CAS: 10244-24-3
PubChem CID: 686334
DTXSID: DTXSID00350698
EC Number: 696-239-9
Nikkaji: J1.757.920G

物性

構造計算による物性

XLogP: 1.3
極性表面積: 50.7 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 2
重原子数: 19
形式電荷: 0
複雑度: 285

物理化学的性質

融点: 139 · 139-142℃
沸点: 508.7 · 508.7±60.0 °C(Predicted)
比重(密度): 1.327 · 1.327±0.06 g/cm3 (20 ºC 760 Torr)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
酸解離定数(Pka): 6.1 · 6.10±0.50(Predicted)
InChI: 1S/C12H17ClN4O2/c13-10-9-11(16-1-5-18-6-2-16)15-12(14-10)17-3-7-19-8-4-17/h9H,1-8H2
InChIKey: KIWUTYCMQNZUPX-UHFFFAOYSA-N
SMILES: ClC1=CC(N2CCOCC2)=NC(N3CCOCC3)=N1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)；Acute Tox. 4 (66.7%)；Acute Tox. 4 (66.7%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (66.7%)；Acute Tox. 4 (66.7%)；STOT SE 3 (66.7%)

安全データ

wgk: WGK 3
hs_code: 2933998090
risk_code: 25
hazard_code: T
safety_code: 45
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects