4-[2-(1H-imidazol-1-yl)ethoxy]-3,5-dimethylbenzoic acid hydrochloride

• ChemBase ID: 277253
• Molecular Formular: C14H17ClN2O3
• Molecular Mass: 296.74938
• Monoisotopic Mass: 296.09277009
• SMILES: c1(C(=O)O)cc(c(c(c1)C)OCCn1cncc1)C.Cl
• Canonical SMILES: Cc1cc(cc(c1OCCn1cncc1)C)C(=O)O.Cl
• InChI: InChI=1S/C14H16N2O3.ClH/c1-10-7-12(14(17)18)8-11(2)13(10)19-6-5-16-4-3-15-9-16;/h3-4,7-9H,5-6H2,1-2H3,(H,17,18);1H
• InChIKey: ROXAZKHQIQYIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-imidazol-1-yl)ethoxy]-3,5-dimethylbenzoic acid hydrochloride
• IUPAC Traditional name: 4-[2-(imidazol-1-yl)ethoxy]-3,5-dimethylbenzoic acid hydrochloride
• Synonyms: 4-[2-(1H-imidazol-1-yl)ethoxy]-3,5-dimethylbenzoic acid hydrochloride

Database IDs

• MDL Number: MFCD19686394
• PubChem SID: 164333163
• PubChem CID: 53532544

CALCULATED PROPERTIES

• Acid pKa: 4.3654156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5947971
• LogD (pH = 7.4): 0.88226116
• Log P: 1.5370538
• Molar Refractivity: 71.8003 cm^3
• Polarizability: 26.89068 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 2.714

Product Information

• Purity: 95%