3,5-di-tert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 142717
• Molecular Formular: C17H27NO4
• Molecular Mass: 309.40058
• Monoisotopic Mass: 309.19400835
• SMILES: CC1=C(CC(=C(N1)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(C1=C(C)NC(=C(C1)C(=O)OC(C)(C)C)C)OC(C)(C)C
• InChI: InChI=1S/C17H27NO4/c1-10-12(14(19)21-16(3,4)5)9-13(11(2)18-10)15(20)22-17(6,7)8/h18H,9H2,1-8H3
• InChIKey: WSWDAKKWVAVVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-di-tert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-di-tert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• Synonyms: 2,6-Dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid di-tert-butyl ester; Di-tert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; 2,6-二甲基-1,4-二氢吡啶-3,5-二羧酸叔丁酯; 2,6-二甲基-1,4-二氢吡啶-3,5-二甲酸二叔丁酯

Database IDs

• CAS Number: 55536-71-5
• MDL Number: MFCD01882057
• PubChem SID: 162236943; 24884402
• PubChem CID: 4455240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5198557
• LogD (pH = 7.4): 2.510664
• Log P: 2.5626063
• Molar Refractivity: 87.8076 cm^3
• Polarizability: 33.503574 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-149 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H27NO4

DETAILS

Sigma Aldrich - 659142

Packaging
1 g in glass bottle