4-[2-(1H-imidazol-1-yl)ethoxy]benzoic acid

• ChemBase ID: 2756
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: OC(=O)c1ccc(OCCn2ccnc2)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)
• InChIKey: XQGZSYKGWHUSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-imidazol-1-yl)ethoxy]benzoic acid
• IUPAC Traditional name: dazoxiben; dazoxibene
• Brand Name: DAZOXIBEN; Dazoxiben [INN-Spanish]; Dazoxibene [INN-French]; Dazoxibenum [INN-Latin]; Benzoic acid, 4-(2-(1H-imidazol-1-yl)ethoxy)-
• Synonyms: 4-(2-(1h-imidazol-1-yl)ethoxy)-benzoic acid; Dazoxiben

Database IDs

• CAS Number: 78218-09-4
• PubChem SID: 46506407; 160966204
• PubChem CID: 53001

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3585806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5675281
• LogD (pH = 7.4): -0.14475648
• Log P: 0.5099475
• Molar Refractivity: 61.7179 cm^3
• Polarizability: 23.37059 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.44
• LOG S: -2.26
• Solubility (Water): 1.28e+00 g/l

PROPERTIES

Product Information

• Purity: 97%

DETAILS

DrugBank - DB03052

Drug information: experimental