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

• ChemBase ID: 108374
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: CCOC(=O)C1=C(C)NC(=C(C1C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1C)C(=O)OCC)C
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• Synonyms: DDC; 3,5-Dicarbethoxy-1,4-dihydrocollidine; Diethyl 1,4-dihydro-2,4,6-trimethyl-3,5-pyridinedicarboxylate; 3,5-DICARBETHOXY-1,4-DIHYDRO-2,4,6-TRIMETHYLPYRIDINE; 3,5-二乙氧基羰基-1,4-二氢-2,4,6-三甲基吡啶; 1,4-二氢-2,4,6-三甲基-3,5-吡啶二甲酸二乙酯

Database IDs

• CAS Number: 632-93-9
• EC Number: 211-188-0
• MDL Number: MFCD00005950
• PubChem SID: 24848309; 162094300
• PubChem CID: 12446

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56093955
• LogD (pH = 7.4): 1.4193082
• Log P: 1.455322
• Molar Refractivity: 74.2422 cm^3
• Polarizability: 27.99468 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132 °C(lit.)

Safety Information

• RTECS: US7979375
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C14H21NO4

DETAILS

Sigma Aldrich - 137030

Packaging
25 g in glass bottle