3,5-diethyl 4-(2-aminophenyl)pyridine-3,5-dicarboxylate

• ChemBase ID: 252765
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: c1(c(C(=O)OCC)cncc1C(=O)OCC)c1c(N)cccc1
• Canonical SMILES: CCOC(=O)c1cncc(c1c1ccccc1N)C(=O)OCC
• InChI: InChI=1S/C17H18N2O4/c1-3-22-16(20)12-9-19-10-13(17(21)23-4-2)15(12)11-7-5-6-8-14(11)18/h5-10H,3-4,18H2,1-2H3
• InChIKey: HCFSVXFPEKWOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 4-(2-aminophenyl)pyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl 4-(2-aminophenyl)pyridine-3,5-dicarboxylate
• Synonyms: diethyl 4-(2-aminophenyl)pyridine-3,5-dicarboxylate

Database IDs

• MDL Number: MFCD08444511
• PubChem SID: 164308675
• PubChem CID: 16227408

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2930083
• LogD (pH = 7.4): 2.2944245
• Log P: 2.2944427
• Molar Refractivity: 87.2855 cm^3
• Polarizability: 34.049488 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.28

Product Information

• Purity: 95%