ニカルジピン

ニカルジピン · 1,4-ジヒドロ-2,6-ジメチル-4-(3-ニトロフェニル)-3,5-ピリジンジカルボン酸3-[2-[メチル(ベンジル)アミノ]エチル]5-メチル · 2,6-ジメチル-4-(3-ニトロフェニル)-1,4-ジヒドロピリジン-3,5-ジカルボン酸3-メチル5-[2-(N-メチルベンジルアミノ)エチル] · 1,4-ジヒドロ-2,6-ジメチル-4-(3-ニトロフェニル)-3,5-ピリジンジカルボン酸3-メチル5-[2-[メチル(フェニルメチル)アミノ]エチル] · 2,6-ジメチル-4-(3-ニトロフェニル)-1,4-ジヒドロ-3,5-ピリジンジカルボン酸3-メチル5-[2-[メチル(ベンジル)アミノ]エチル] · 1,4-ジヒドロ-2,6-ジメチル-4-(3-ニトロフェニル)-3,5-ピリジンジカルボン酸3-[2-(メチルベンジルアミノ)エチル]5-メチル · 3-{2-[ベンジル(メチル)アミノ]エチル} 5-メチル 2,6-ジメチル-4-(3-ニトロフェニル)-1,4-ジヒドロピリジン-3,5-ジカルボキシラート · NICARDIPINE

https://huagongshe.com/ja/chemical/4474

識別子と物理属性

CAS No.	55985-32-5
分子式	C26H29N3O6
平均分子量	479.5 g/mol
単同位体質量	479.20563565 g/mol
SMILES	COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey	ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PubChem CID	4474
ChEMBL	CHEMBL1484
ChEBI	CHEBI:7550
EC No.	259-932-3
DTXSID	DTXSID6023363
現地名	ニカルジピン

化学・物理的性質

XLogP	3.8
極性表面積	114
水素結合供与体数	1
水素結合受容体数	8
回転可能結合数	10
重原子数	35
形式電荷	0
複雑度	856
LogP（分配係数）	3.6
溶解度	2.47e-03 g/Lジクロロメタンメタノール
Human Drugs	Breast FeedingLactationMilk, HumanAntihypertensive AgentsCalcium Channel BlockersVasodilator AgentsPharmaceuticals
融点	136-138 °C136 - 138 °C
Physical Description	Solid
Collision Cross Section	211.2 Å² [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID9046992]212.1 Å² [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)]208.67 Å² [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
沸点	603.4±55.0 °C(Predicted)
密度	1.230±0.06 g/cm3(Predicted)
貯蔵条件	Store at -20°C
外観・状態	個体
pKa（酸解離定数）	7.30±0.50(Predicted)
色	黄色
CAS データベース	55985-32-5(CAS DataBase Reference)

安全性と法規制

GHS 分類	WarningH302 (100%): 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
その他の安全情報	IMAP assessments - 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 2-[methyl(phenylmethyl)amino]ethyl ester: Environment tier I assessment
Hazard Classes and Categories	Acute Tox. 4 (100%)
Hepatotoxicity	Nicardipine has not been associated with significant increases in rates of elevations in serum aminotransferase or alkaline phosphatase levels, even with chronic long term therapy. Cases of idiosyncratic liver injury have not been published, although a single instance of marked serum enzyme elevations without jaundice has been reported with the use of intravenous nicardipine. Large trials of nicardipine have not mentioned liver injury, serum aminotransferase elevations or discontinuation of drug because of hepatic adverse events. Thus, clinically apparent liver injury with jaundice due to nicardipine must be rare, if it occurs at all.
Drug Induced Liver Injury	Drug-Induced Liver Injury Severity and Toxicity (DILIst)nicardipineDILI NegativeOralDOI:10.1016/j.drudis.2019.09.022
Effects During Pregnancy and Lactation	◉ Summary of Use during Lactation
危険有害性情報	コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

用途

使用

Nicardipine is a dihydropyridine calcium channel blocker. Antianginal; antihypertensive. Neuroprotective & Neuroresearch products.