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

HCID 173322CAS 74936-72-4

기본 정보

표준 SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIKey: JPXPPUOCSLMCHK-UHFFFAOYSA-N
분자식: C16H16N2O6
평균 분자량: 332.31 g/mol
단동위원소 질량: 332.10083623

이름 및 식별자

우선 이름: 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

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 121 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 7
회전 가능 결합 수: 4
무거운 원자 수: 24
형식 전하: 0
복잡도: 631

안전 및 규제

GHS 분류

GHS Classification · 6건

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.

유해성 정보

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

Hazard Classes and CategoriesAcute Tox. 4 (75%)

규제 정보

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

화학 및 산업

약리 정보

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