3,5-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 67689
• Molecular Formular: C13H19NO4
• Molecular Mass: 253.29426
• Monoisotopic Mass: 253.13140809
• SMILES: C1(=C(CC(=C(N1)C)C(=O)OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1)C(=O)OCC)C
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; etidin
• Synonyms: Diludine; Diethyl 1,4-dihydro-2,6-dimethyl-3-5-pyridinedicarboxylate; 1,4-Dihydro-2,6-dimethylpyridine-3,5-dicarboxylic acid diethyl ester; Diethyl 1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate; Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate; Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate; 2,6-二甲基-1,4-二氢-3,5-吡啶二羧酸二乙酯

Database IDs

• CAS Number: 1149-23-1
• EC Number: 214-561-6
• MDL Number: MFCD00005951
• PubChem SID: 162033424; 24847411
• PubChem CID: 70849

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1683029
• LogD (pH = 7.4): 1.1683029
• Log P: 1.1683029
• Molar Refractivity: 69.6936 cm^3
• Polarizability: 26.160912 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.642801

PROPERTIES

Physical Property

• Melting Point: 178-183 °C(lit.); 178-183°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: US7970100
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Mechanism of Action: Antioxidant

Product Information

• Purity: 95%; 95+%; 98%
• Application(s): Antioxidant; Hepatotropic
• Empirical Formula (Hill Notation): C13H19NO4

DETAILS

Sigma Aldrich - 120227

Packaging
1 g in glass bottle