4-(4-ethoxyphenyl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 245892
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: C1(=CCNCC1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1=CCNCC1
• InChI: InChI=1S/C13H17NO/c1-2-15-13-5-3-11(4-6-13)12-7-9-14-10-8-12/h3-7,14H,2,8-10H2,1H3
• InChIKey: BCROUNLZXKTVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxyphenyl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-(4-ethoxyphenyl)-1,2,3,6-tetrahydropyridine
• Synonyms: 4-(4-ethoxyphenyl)-1,2,3,6-tetrahydropyridine

Database IDs

• MDL Number: MFCD09808185
• PubChem SID: 164301802
• PubChem CID: 18071174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0203322
• LogD (pH = 7.4): -0.007452017
• Log P: 2.1665087
• Molar Refractivity: 63.3868 cm^3
• Polarizability: 24.55489 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.687

Product Information

• Purity: 95%