디에틸1,4-디히드로-2,6-디메틸-3,5-피리딘디카르복실레이트

Hantzsch ester

HCID 70849CAS 1149-23-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1
InChIKey: LJXTYJXBORAIHX-UHFFFAOYSA-N
분자식: C13H19NO4
평균 분자량: 253.29 g/mol
단동위원소 질량: 253.13140809

이름 및 식별자

우선 이름: Hantzsch ester
IUPAC: diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
현지명: 디에틸1,4-디히드로-2,6-디메틸-3,5-피리딘디카르복실레이트
영어명: Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
분자식: C13H19NO4
분자량: 253.29

이름 및 동의어

1149-23-1Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylateEtidinHantzsch esterDiethoneHantzsch's dihydropyridine3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-, diethyl esterdiludinGWN6123BUG2,6-Dimethyl-3,5-diethoxycarbonyl-1,4-dihydropyridineDTXSID801508952,6-dimethyl-3,5-dicarbethoxy-1,4-dihydropyridine

이름 더 보기

디에틸1,4-디히드로-2,6-디메틸-3,5-피리딘디카르복실레이트hantzschesterhantzsch esters1,4-DIHYDRO-2,6-DIMETHYL-3,5-PYRIDINEDICARBOXYLIC ACID DIETHYL ESTER1,4-dihydro-2,6-dimethyLhantzsch’sdihydropyridine

ethidinDM-DEOC-DHPRefChem:139231DTXCID4073386DiludineEthidinediethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylateMFCD00005951

데이터베이스 식별자

CAS: 1149-23-1
PubChem CID: 70849
DTXSID: DTXSID80150895
ChEMBL: CHEMBL1521734、CHEMBL3194512
UNII: GWN6123BUG
EC Number: 214-561-6
Nikkaji: J140.363J

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 64.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 18
형식 전하: 0
복잡도: 383

물리화학적 성질

녹는점: 178 · 178-183 °C(lit.)
끓는 점: 351.8 · 351.8±42.0 °C(Predicted)
밀도: 1.104 · 1.104±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 유기 용매에 용해됩니다.
산도 계수 (pKa): 3.5 · 3.50±0.70(Predicted)
물리적 상태: 고체
색상: 노란색
InChI: InChI=1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h14H,5-7H2,1-4H3
InChIKey: LJXTYJXBORAIHX-UHFFFAOYSA-N
SMILES: C1(C)NC(C)=C(C(OCC)=O)CC=1C(OCC)=O

화학적 성질

Light green solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

안전 데이터

wgk: 2
rtecs: US7970100
독성: LD50 oral in dog: > 12gm/kg
HS 번호: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26

화학 및 산업

응용 분야

용도Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate is a hydrogen source in conjugate reduction and organocatalytic reductive amination. It is used as a hydrogen source in organocatalytic reductive amination and conjugate reduction.