2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid monomethyl ester

HCID 173322CAS 74936-72-4

基本情報

標準SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIKey: JPXPPUOCSLMCHK-UHFFFAOYSA-N
分子式: C16H16N2O6
平均分子量: 332.31 g/mol
単同位体質量: 332.10083623

名称と識別子

優先名称: 2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid monomethyl ester
IUPAC: 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

名称と別名

74936-72-4Carboxy-nifedipine5DU0E310OI1,4-Dihydro-2,6-dimethyl-4--(3-nitrophenyl)pyridine-3-carboxylic acid-5-carboxylic methyl ester2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid monomethyl esterRefChem:8177815-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-Methyl EsterMFCD00475478Methyl hydrogen 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylateC16H16N2O6

名称をさらに表示

1,4-DIHYDRO-5-METHOXYCARBONYL-2,6-DIMETHYL-4-(3-NITROPHENYL)PYRIDINE-3-CARBOXYLIC ACID1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid monomethyl ester2,6-DIMETHYL-5-METHOXYCARBONYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLIC ACIDMonomethyl 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylateNicardipine USP Related Compound AUNII-5DU0E310OI1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic Acid Methyl EsterEINECS 278-034-2

データベース識別子

CAS: 74936-72-4
PubChem CID: 173322
DTXSID: DTXSID10996440
ChEMBL: CHEMBL1098515
UNII: 5DU0E310OI
EC Number: 278-034-2
Nikkaji: J331.416B

物性

構造計算による物性

XLogP: 2.2
極性表面積: 121 Å²
水素結合供与体数: 2
水素結合受容体数: 7
回転可能結合数: 4
重原子数: 24
形式電荷: 0
複雑度: 631

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.；There are 2 notifications provided by 3 of 4 reports by companies with hazard statement code(s).；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

Regulatory InformationStatus: Active Update: 25-09-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16483

Hazard Classes and CategoriesAcute Tox. 4 (75%)

法規制情報

Regulatory InformationStatus: Active Update: 25-09-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16483

化学と産業

薬理情報

Metabolism/Metabolites5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is a known human metabolite of Pranidipine and barnidipine.