5-methoxy-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzoic acid

• ChemBase ID: 242839
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: c1(C(=O)O)c(OCc2noc(c2)C)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)OCc1noc(c1)C
• InChI: InChI=1S/C13H13NO5/c1-8-5-9(14-19-8)7-18-12-4-3-10(17-2)6-11(12)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: NSIFCXDSWWOEKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzoic acid
• IUPAC Traditional name: 5-methoxy-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzoic acid
• Synonyms: 5-methoxy-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzoic acid

Database IDs

• MDL Number: MFCD12553391
• PubChem SID: 164298749
• PubChem CID: 43213096

CALCULATED PROPERTIES

• Acid pKa: 3.4417791
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36211443
• LogD (pH = 7.4): -1.7064552
• Log P: 1.6855379
• Molar Refractivity: 66.9227 cm^3
• Polarizability: 25.129042 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.601

Product Information

• Purity: 95%