기본 정보
- CAS
632-93-9- 표준 SMILES
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C- InChIKey
CDVAIHNNWWJFJW-UHFFFAOYSA-N- 분자식
- C14H21NO4
- 평균 분자량
- 267.32 g/mol
- 단동위원소 질량
- 267.14705815
개요
3,5-diethoxycarbonyl-1,4-dihydrocollidine is a dihydropyridine that is 2,4,6-trimethyl-1,4-dihydropyridine substituted by ethoxycarbonyl groups at positions 3 and 5. It has a role as a hepatic steatosis inducing agent. It is an ethyl ester and a dihydropyridine.
이름 및 식별자
- 우선 이름
- 3,5-Diethyl 1,4-dihydro-2,4,6-trimethyl-3,5-pyridinedicarboxylate
- IUPAC
- diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
- 영어명
- Diethyl 1,4-dihydro-2,4,6-trimethyl-3,5-pyridinedicarboxylate
- 분자식
- C14H21NO4
- 분자량
- 267.32
이름 및 동의어
632-93-93,5-Dicarbethoxy-1,4-dihydrocollidineDICARBETHOXYDIHYDROCOLLIDINE3,5-Bis(ethoxycarbonyl)-1,4-dihydrocollidineDiethoxycarbonyldihydrocollidineRefChem:5870463,5-Diethoxycarbonyl-1,4-Dihydro-2,4,6-Trimethylpyridine3,5-Diethyl 1,4-dihydro-2,4,6-trimethyl-3,5-pyridinedicarboxylate211-188-0diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylateDDC (porphyrinogen)3,5-Diethoxycarbonyl-1,4-dihydro-2,4,6-collidine
이름 더 보기
3,5-dicarbethoxy-1,4-dihydrocollidine, DDCDiethyl 1,4-dihydro-s-collidine-3,5-dicarboxylate
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester3,5-Diethoxycarbonyl-1,4-dihydrocollidineNSC 495281,4-Dihydro-3,5-dicarbethoxycollidineNSC 8910MFCD000059503,5-Dicarbethoxy-1,4-dihydro-2,4,6-trimethylpyridineMLS000766200
데이터베이스 식별자
- CAS
632-93-9
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 64.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 408
물리화학적 성질
- 녹는점
- 130 · 130-132 °C(lit.)
- 끓는 점
- 410.51 °C · 410.51°C (rough estimate)
- 밀도
- 1.1116 · 1.1116 (rough estimate)
- 굴절률
- 1.528 · 1.5280 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 30 mg/ml; · DMF: 30 mg/ml; DMF:PBS (pH 7.2); (1:7): 0.125 mg/ml; DMSO: 20 mg/ml; Ethanol: 20 mg/ml
- 산도 계수 (pKa)
- 3.53 · 3.53±0.70(Predicted)
- 물리적 상태
- powder to crystal
- 색상
- White to Orange to Green
- InChI
- InChI=1S/C14H21NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h8,15H,6-7H2,1-5H3
- InChIKey
- CDVAIHNNWWJFJW-UHFFFAOYSA-N
- SMILES
- C1(C)NC(C)=C(C(OCC)=O)C(C)C=1C(OCC)=O
- EPA
- 3 · 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester (632-93-9)
화학적 성질
almost white crystalline powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- US7979375
- HS 번호
- 2933.39.9200
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, 3,5-diethyl ester: INACTIVE
응용 분야
개요Diethyl 1,4-dihydro-2,4,6-trimethyl-3,5-pyridinedicarboxylate (DDC) inhibits heme production by inhibiting ferrochelatase, the enzyme that catalyzes the addition of Fe2+ to protoporphyrin IX to create heme B. Chronic DDC administration induces Mallory-Denk body formation, a feature of alcoholic and non-alcoholic hepatitis, and reduces IL-12A methylation in mouse liver.
용도Diethyl 1,4-dihydro-2,4,6-trimethyl-3,5-pyridinedicarboxylate was used to induce Mallory-Denk body formation in mice in vivo.
공급사80 곳
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
长春三邦医药科技有限公司0431-81884431 · [email protected]
湖南嘉航医药科技有限公司85521272 18229978283 · [email protected]
江苏星科元信息科技有限公司400-605-7200 15335295587 · [email protected]
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