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

• ChemBase ID: 150672
• Molecular Formular: C19H22FNO4
• Molecular Mass: 347.3806832
• Monoisotopic Mass: 347.15328641
• SMILES: CCOC(=O)C1=C(NC(=C(C1c1ccc(cc1)F)C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1c1ccc(cc1)F)C(=O)OCC)C
• InChI: InChI=1S/C19H22FNO4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-7-9-14(20)10-8-13/h7-10,17,21H,5-6H2,1-4H3
• InChIKey: AITJZYHNAKUCFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58395-00-9
• MDL Number: MFCD00184778
• PubChem SID: 24881385; 162244833
• PubChem CID: 680274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4510806
• LogD (pH = 7.4): 2.726885
• Log P: 2.731828
• Molar Refractivity: 94.5536 cm^3
• Polarizability: 35.414387 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-155 °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): C19H22FNO4

DETAILS

Sigma Aldrich - 592331

Packaging
1 g in glass bottle