1-(フェニル)-2,5-ジメチル-1H-ピロール-3-カルボアルデヒド

2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde

HCID 66515CAS 83-18-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cc(C=O)c(C)n1-c1ccccc1
InChIKey: LNROIXNEIZSESG-UHFFFAOYSA-N
分子式: C13H13NO
平均分子量: 199.25 g/mol
単同位体質量: 199.09971404

名称と識別子

優先名称: 2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
IUPAC: 2,5-dimethyl-1-phenylpyrrole-3-carbaldehyde
現地名: 1-(フェニル)-2,5-ジメチル-1H-ピロール-3-カルボアルデヒド
英語名: 2,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde
分子式: C13H13NO
分子量: 199.25

名称と別名

83-18-12,5-Dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde2,5-Dimethyl-1-Phenylpyrrole-3-Carboxaldehyde1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl-PW8ELR8SUDEINECS 201-458-6NSC 68230NSC-682302,5-dimethyl-1-phenyl-1H-Pyrrole-3-carboxaldehydeDTXSID2058887Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl-3-FORMYL-2,5-DIMETHYL-1-PHENYLPYRROLE

名称をさらに表示

1-(フェニル)-2,5-ジメチル-1H-ピロール-3-カルボアルデヒド2,5-ジメチル-1-フェニル-1H-ピロール-3-カルボアルデヒドAKOS BB-3479AURORA KA-4262ASISCHEM N47716AKOS BBS-000007722,5-dimethyl-1-phenylpyrrole-3-carboxaldehid2,5-dimethyl-1-phenyl-pyrrole-3-carbaldehyde2,5-dimethyl-1-phenyl-3-pyrrolecarboxaldehyde

RefChem:444506DTXCID7048326Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl-(8CI)2,5-dimethyl-1-phenylpyrrole-3-carbaldehydeMFCD000514942,5-Dimethyl-1-phenylpyrrole-3-carboxaldehyde; 3-Formyl-2,5- dimethyl-1-phenylpyrrole; NSC 68230NSC68230UNII-PW8ELR8SUD

データベース識別子

CAS: 83-18-1
PubChem CID: 66515
DTXSID: DTXSID2058887
ChEMBL: CHEMBL2113933
UNII: PW8ELR8SUD
EC Number: 201-458-6
Nikkaji: J192.606C

物性

構造計算による物性

XLogP: 2.6
極性表面積: 22 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 223

物理化学的性質

融点: 89 · 89-90°C
沸点: 190 °C · 190 °C(Press: 12 Torr)
比重(密度): 1.04 · 1.04
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): -5.56 · -5.56±0.70(Predicted)
BRN: 144790 · 144790
CAS データベース: 83 · 83-18-1(CAS DataBase Reference)
EPAの化学物質情報: 1 H-Pyrrole-3-carboxaldehyde, · 1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl- (83-18-1)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, 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.

危険有害性情報

Regulatory InformationStatus: Active Update: 13-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21585

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

tsca: TSCA listed
risk_code: 36
hazard_code: Xi
safety_code: 22-24/25

化学と産業

用途と製造

General Manufacturing Information1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl-: INACTIVE

応用分野

使用2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde is a reagent that is used in the discovery of pyrrolone antimalarials.

上流・下流製品情報

上流原料

1-(m-トリル)-2,5-ジメチル-1H-ピロール 2,5-dimethyl-1-phenylpyrrole-3,4-dicarbaldehyde 2,5-ジメチル-1-フェニルピロールアニリンアセトニルアセトン

サプライヤー50 社

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]

上海腾准生物科技有限公司19821570922 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]