Nitrendipine
Nitrendipin · 3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate · Deiten · nidrel · Nitrepin · baye5009 · baypress · bayotensin
식별자 및 물리적 특성
| CAS No. | 39562-70-4 |
|---|---|
| 분자식 | C18H20N2O6 |
| 평균 분자량 | 360.4 g/mol |
| 단동위원소 질량 | 360.13213636 g/mol |
| SMILES | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 |
| InChIKey | PVHUJELLJLJGLN-UHFFFAOYSA-N |
| PubChem CID | 4507 |
| ChEMBL | CHEMBL3195219 |
| ChEBI | CHEBI:7582 |
| EC No. | 254-513-1 |
| DTXSID | DTXSID0023373 |
화학 및 물리적 성질
| XLogP | 2.9 |
|---|---|
| 극성 표면적 | 110 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 7 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 26 |
| 형식 전하 | 0 |
| 복잡도 | 661 |
| LogP(분배 계수) | 2.882.4 |
| 용해도 | Insoluble1.42e-02 g/L메탄올: 15mg/mL |
| 녹는점 | 156-160 °C156 - 160 °C1580C |
| Caco2 Permeability | -4.77 |
| Physical Description | Solid |
| Kovats Retention Index | 2659.11 |
| Collision Cross Section | 181.9 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]182.2 Ų [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)]191.32 Ų [M+K]+ [CCS Type: TW180.38 Ų [M+H]+ [CCS Type: TW189.51 Ų [M+Na]+ [CCS Type: TW |
| 끓는 점 | 492.4°C (rough estimate) |
| 밀도 | 1.3595 (rough estimate) |
| 굴절률 | 1.5700 (estimate) |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | 2.79±0.70(Predicted) |
| 색상 | 노란색에서 녹색으로 |
| 용해도 | DMSO(17.5mg/ml), 메탄올(15mg/ml), 에틸 아세테이트 및 에탄올(25mM)에 용해됩니다. 물에 불용성. |
| 안정성 | 제공된 대로 구매일로부터 1년 동안 안정적입니다. 빛으로부터 보호하십시오. DMSO 또는 에탄올 용액은 -20°C에서 최대 1주일 동안 보관할 수 있습니다. |
| InChI | InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 |
| InChIKey | PVHUJELLJLJGLN-UHFFFAOYSA-N |
| SMILES | C1(C)NC(C)=C(C(OC)=O)C(C2=CC=CC([N+]([O-])=O)=C2)C=1C(OCC)=O |
| NIST | Nitrendipine(39562-70-4) |
화학적 성질
Crystalline Solid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 1.1% (1 of 95) of reports.WarningH302+H312 (29.5%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oralacute toxicity, dermal]H302 (29.5%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (73.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]H332 (44.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]H361 (25.3%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 95 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 95 reports by companies.There are 4 notifications provided by 94 of 95 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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (29.5%)Acute Tox. 4 (73.7%)Acute Tox. 4 (44.2%)Repr. 2 (25.3%) |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)NitrendipineDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during LactationBased on limited data, it is unlikely that nitrendipine will reach the infant in clinically important amounts. However, it may be preferable to use another agent drug for which more safety information is available.◉ Effects in Breastfed InfantsRelevant published information was not found as of the revision date.◉ Effects on Lactation and Breastmilk |
| 수질 위해 등급(WGK) | 1 |
| RTECS 번호 | US5653000 |
| 독성 | LD50 in mice, rats (mg/kg): 39, 12.6 i.v.2540, >10000 orally (Hoffmann) |
| 위험 문구(R) | 20/21/22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 36 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
Nitrendipine is a vasodilating, dihydropyridine calcium antagonist. Its prolonged therapeutic effect in comparison to nifedipine makes it useful in the once to twice daily treatment of hypertension.
용도
Nitrendipine is a dihydropyridine calcium channel blocker. Nitrendipine is used in the treatment of primary (essential) hypertension to decrease blood pressure. Antihypertensive.
일반 설명
Nitrendipine, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinecarboxylic acid methyl ethylester (Baypress), is a second-generation dihydropyridinechannel blocker of the nifedipine type. It is more selectivefor vascular smooth muscle than for myocardial tissue andserves as an effective vasodilator. The drug is used in thetreatment of mild-to-moderate essential hypertension.