Diethyl-1,4-dihydro-2,6-dimethylpyridin-3,5-dicarboxylat

Hantzsch ester

HCID 70849CAS 1149-23-1

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Grundinformationen

Standard-SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1
InChIKey: LJXTYJXBORAIHX-UHFFFAOYSA-N
Summenformel: C13H19NO4
Durchschnittliche Molmasse: 253,29 g/mol
Monoisotopische Masse: 253,13140809

Namen und Bezeichner

Bevorzugter Name: Hantzsch ester
IUPAC: diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Lokaler Name: Diethyl-1,4-dihydro-2,6-dimethylpyridin-3,5-dicarboxylat
Englischer Name: Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
Summenformel: C13H19NO4
Molmasse: 253.29

Namen und Synonyme

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

Weitere Namen anzeigen

hantzschesterhantzsch 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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 64,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 6
Schwere Atome: 18
Formalladung: 0
Komplexität: 383

Physikochemische Eigenschaften

Schmelzpunkt: 178 · 178-183 °C(lit.)
Siedepunkt: 351.8 · 351.8±42.0 °C(Predicted)
Dichte: 1.104 · 1.104±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Soluble in organic solvents.
pka: 3.5 · 3.50±0.70(Predicted)
Aggregatzustand: Solid
Farbe: Yellow
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
CAS Datenbank: 1149 · 1149-23-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

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

Sicherheitsdaten

wgk: 2
hs_code: 29333990
RTECS-Nr.: US7970100
risk_code: 36/37/38
Toxizität: LD50 oral in dog: > 12gm/kg
hazard_code: Xi
safety_code: 26

Chemie und Industrie

Anwendungen

VerwendenDiethyl 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.