5-ホルミル-2,4-ジメチル-3-ピロールカルボン酸

5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic Acid

HCID 11073792

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 253870-02-9
標準SMILES: Cc1[nH]c(C=O)c(C)c1C(=O)O
InChIKey: YCIHQDVIAISDPS-UHFFFAOYSA-N
分子式: C8H9NO3
平均分子量: 167.16 g/mol
単同位体質量: 167.05824315

名称と識別子

優先名称: 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic Acid
IUPAC: 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
現地名: 5-ホルミル-2,4-ジメチル-3-ピロールカルボン酸
英語名: 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
分子式: C8H9NO3
分子量: 167.16

名称と別名

5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic Acid253870-02-91H-PYRROLE-3-CARBOXYLIC ACID, 5-FORMYL-2,4-DIMETHYL-DTXSID10454191RefChem:536029DTXCID40405010607-716-85-FORMYL-2,4-DIMETHYLPYRROLE-3-CARBOXYLIC ACIDMFCD062023423,5-Dimethyl-2-formylpyrrole-4-carboxylic acidSunitinib Impurity 223,5-dimethyl-2-formyl-1h-pyrrole-4-carboxylic acid

名称をさらに表示

5-ホルミル-2,4-ジメチル-3-ピロールカルボン酸3,5-ジメチル-2-ホルミルインドール-4-カルボン酸5-ホルミル-2,4-ジメチル-1H-ピロール-3-カルボン酸5-Formyl-2-2,4-dimethyLSunitinib Impurity 27Sunitinib interMediate5-ForMyl-2,4-diMethyl-1H-4-dimethyl-1H-pyrrole-3-carboxylic acid5-Formyl-2-4-dimethylpyrole-2-carboxylic Acid

5-Formyl-2,4-dimethyl-3-pyrrolecarboxylic Acid3Y-00542,4-dimethyl-5-formylpyrrole-3-carboxylic acid1H-Pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-; 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid; 2,4-Dimethyl-5-formyl-1H-pyrrole-3-carboxylic acid; 2,4-Dimethyl-5-formylpyrrole-3-carboxylic acid; 5-Formyl-2,4-dimethylpyrrole-3-carboxylic acidSCHEMBL3941395-formyl-2,4-dimethyl-1H-pyrrole-3- carboxylic acid2,4-Dimethyl-5-formyl-1H-pSBB053097

データベース識別子

CAS: 253870-02-9
PubChem CID: 11073792
DTXSID: DTXSID10454191
EC Number: 607-716-8
Nikkaji: J1.979.949B

物性

構造計算による物性

XLogP: 0.8
極性表面積: 70.2 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 204

物理化学的性質

融点: 283 °C · 283°C(lit.)
沸点: 374.9 · 374.9±42.0 °C(Predicted)
比重(密度): 1.342 · 1.342±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 水性塩基（わずかに）、DMSO（わずかに）、メタノール（わずかに）
酸解離定数(Pka): 5.56 · 5.56±0.50(Predicted)
外見: 個体
色: ベージュ
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C8H9NO3/c1-4-6(3-10)9-5(2)7(4)8(11)12/h3,9H,1-2H3,(H,11,12)
InChIKey: YCIHQDVIAISDPS-UHFFFAOYSA-N
SMILES: N1C(C=O)=C(C)C(C(O)=O)=C1C
CAS データベース: 253870 · 253870-02-9(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 72.5% (29 of 40) of all reports.

Warning

H302 (17.5%): 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 40 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.