Methyl pyrrole-2-carboxylate (HCID 136930)

名称と識別子

優先名称: Methyl pyrrole-2-carboxylate
IUPAC: methyl 1H-pyrrole-2-carboxylate
現地名: ピロール-2-カルボン酸メチル
英語名: Methyl 2-pyrrolecarboxylate
分子式: C6H7NO2
分子量: 125.13

名称と別名

Methyl 1H-pyrrole-2-carboxylate1193-62-0Methyl pyrrole-2-carboxylate1H-pyrrole-2-carboxylic acid, methyl ester3BEG2CK3LUUNII-3BEG2CK3LUNSC-481311H-Pyrrole-2-carboxylic acid,methyl esterDTXSID501524072-(formic acid methyleester)pyrroleNSC 48131RefChem:158016

名称をさらに表示

ピロール-2-カルボン酸メチル2-ピロールカルボン酸メチル1H-ピロール-2-カルボン酸メチルメチル 2-ピロールカルボキシラートメチル 1H-ピロール-2-カルボキシラートRARECHEM AL BF 01742 - pyrrole Methyl forMateMethyl 1H-pyrrol-2-carboxylateMethylPyrrole-2-carboxylate>Methyl 2-pyrrolecarboxylate 97%Pyrrole-2-carboxylic Acid Methyl Ester

DTXCID5074898Methyl 1H-pyrrole-2-carboxylic acid629-314-1InChI=1/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1HVONGYFFEWFJHNP-UHFFFAOYSA-NMethyl 2-pyrrolecarboxylateMFCD00817048Methyl1H-pyrrole-2-carboxylate

データベース識別子

CAS: 1193-62-0
PubChem CID: 136930
DTXSID: DTXSID50152407
ChEBI: CHEBI:194949
UNII: 3BEG2CK3LU
EC Number: 629-314-1
Nikkaji: J475.081K

物性

構造計算による物性

XLogP: 1.2
極性表面積: 42.1 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: 2
重原子数: 9
形式電荷: 0
複雑度: 114

実験および物理化学的性質

Kovats Retention Index2058；2058

物理化学的性質

融点: 74 · 74-78 °C(lit.)
沸点: 104 · 104-105 °C(Press: 9 Torr)
比重(密度): 1.184 · 1.184±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム（微量）、DMSO（微量）
外見: 個体
酸解離定数(Pka): 15.16 · 15.16±0.50(Predicted)
色: ライトベージュ
水溶解度: 水に溶ける。
InChI: InChI=1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3
InChIKey: VONGYFFEWFJHNP-UHFFFAOYSA-N
SMILES: N1C=CC=C1C(OC)=O
LogP: 1.17 · 1.170

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 44 reports by companies from 6 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

安全データ

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用Methyl 1H-Pyrrole-2-carboxylate is an intermediate used to prepare pyrrolyl aryl sulfones with activity against HIV-1. It is also used in the synthesis of diaryl pyrrolecarboxylates as combretastatin A-4/lamellarin T hybrids with anti-mitotic and cytotoxic activity.