2-[2-(4-acetylphenoxymethyl)-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 28155
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: n1(c(nc2c1cccc2)COc1ccc(C(=O)C)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(COc2ccc(cc2)C(=O)C)nc2c1cccc2
• InChI: InChI=1S/C18H16N2O4/c1-12(21)13-6-8-14(9-7-13)24-11-17-19-15-4-2-3-5-16(15)20(17)10-18(22)23/h2-9H,10-11H2,1H3,(H,22,23)
• InChIKey: JEFVCYRSHFWKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-acetylphenoxymethyl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [2-(4-acetylphenoxymethyl)-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: {2-[(4-Acetylphenoxy)methyl]-1H-benzimidazol-1-yl}acetic acid

Database IDs

• MDL Number: MFCD06755441
• PubChem SID: 160991462
• PubChem CID: 2772765

CALCULATED PROPERTIES

• Acid pKa: 3.549397
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3728437
• LogD (pH = 7.4): -1.1203246
• Log P: 1.11375
• Molar Refractivity: 86.7554 cm^3
• Polarizability: 34.678337 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false