3,5-diethyl-1-phenyl-2-propyl-1,2-dihydropyridine

• ChemBase ID: 76857
• Molecular Formular: C18H25N
• Molecular Mass: 255.3978
• Monoisotopic Mass: 255.19869981
• SMILES: N1(c2ccccc2)C=C(CC)C=C(C1CCC)CC
• Canonical SMILES: CCCC1C(=CC(=CN1c1ccccc1)CC)CC
• InChI: InChI=1S/C18H25N/c1-4-10-18-16(6-3)13-15(5-2)14-19(18)17-11-8-7-9-12-17/h7-9,11-14,18H,4-6,10H2,1-3H3
• InChIKey: IAAASXBHFUJLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl-1-phenyl-2-propyl-1,2-dihydropyridine
• IUPAC Traditional name: 3,5-diethyl-1-phenyl-2-propyl-2H-pyridine
• Synonyms: PDHP; 3,5-Diethyl-1,2-dihydro-1-phenyl-2-propylpyridine; 3,5-Diethyl-1,2-dihydro-1-phenyl-2-n-propylpyridine; 3,5-二乙基-1,2-二氢-1-苯基-2-正丙基吡啶

Database IDs

• CAS Number: 34562-31-7; 34562-31-2
• EC Number: 252-091-3
• MDL Number: MFCD00071789
• PubChem SID: 162041759
• PubChem CID: 118703

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4964185
• LogD (pH = 7.4): 5.4971375
• Log P: 5.4971466
• Molar Refractivity: 84.9941 cm^3
• Polarizability: 32.450737 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 125°C/0.5mm
• Flash Point: >100°C(212°F)
• Density: 0.97
• Refractive Index: 1.5675

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 23-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: tech. 75%