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

• ChemBase ID: 139910
• Molecular Formular: C15H23NO4
• Molecular Mass: 281.34742
• Monoisotopic Mass: 281.16270822
• SMILES: CCC1C(=C(NC(=C1C(=O)OCC)C)C)C(=O)OCC
• Canonical SMILES: CCC1C(=C(C)NC(=C1C(=O)OCC)C)C(=O)OCC
• InChI: InChI=1S/C15H23NO4/c1-6-11-12(14(17)19-7-2)9(4)16-10(5)13(11)15(18)20-8-3/h11,16H,6-8H2,1-5H3
• InChIKey: PIHXXQOZBCWXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 4-ethyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl 4-ethyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• Synonyms: Diethyl 4-ethyl-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate; 4-乙基-1,4-二氢-2,6-二甲基-3,5-吡啶二羧酸二乙酯

Database IDs

• CAS Number: 1153-66-8
• EC Number: 214-574-7
• MDL Number: MFCD00192029
• PubChem SID: 24866116; 162234157
• PubChem CID: 70857

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0468494
• LogD (pH = 7.4): 1.8675014
• Log P: 1.8998907
• Molar Refractivity: 78.8432 cm^3
• Polarizability: 29.829847 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-109 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Empirical Formula (Hill Notation): C15H23NO4

DETAILS

Sigma Aldrich - 417033

Packaging
10 g in glass bottle