1-(1-ethyl-1H-imidazol-2-yl)-3-phenylpropan-1-ol

• ChemBase ID: 235008
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: c1(n(ccn1)CC)C(CCc1ccccc1)O
• Canonical SMILES: CCn1ccnc1C(CCc1ccccc1)O
• InChI: InChI=1S/C14H18N2O/c1-2-16-11-10-15-14(16)13(17)9-8-12-6-4-3-5-7-12/h3-7,10-11,13,17H,2,8-9H2,1H3
• InChIKey: VONKBAVUYUMSHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-imidazol-2-yl)-3-phenylpropan-1-ol
• IUPAC Traditional name: 1-(1-ethylimidazol-2-yl)-3-phenylpropan-1-ol
• Synonyms: 1-(1-ethyl-1H-imidazol-2-yl)-3-phenylpropan-1-ol

Database IDs

• MDL Number: MFCD19399924
• PubChem SID: 164290918
• PubChem CID: 63976890

CALCULATED PROPERTIES

• Acid pKa: 13.557009
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.057852
• LogD (pH = 7.4): 2.4030678
• Log P: 2.4107358
• Molar Refractivity: 68.5149 cm^3
• Polarizability: 26.406866 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.734

Product Information

• Purity: 95%