3-[(dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylic acid

• ChemBase ID: 243768
• Molecular Formular: C17H15NO4
• Molecular Mass: 297.3053
• Monoisotopic Mass: 297.10010797
• SMILES: c1(c(onc1C)C)COc1c(cc2c(c1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2cc1OCc1c(C)noc1C
• InChI: InChI=1S/C17H15NO4/c1-10-15(11(2)22-18-10)9-21-16-8-13-6-4-3-5-12(13)7-14(16)17(19)20/h3-8H,9H2,1-2H3,(H,19,20)
• InChIKey: SQTBGJCIHOCSKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-[(dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylic acid
• Synonyms: 3-[(3,5-dimethylisoxazol-4-yl)methoxy]-2-naphthoic acid

Database IDs

• MDL Number: MFCD06371779
• PubChem SID: 164299678
• PubChem CID: 2459153

CALCULATED PROPERTIES

• Acid pKa: 3.6176949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0016758
• LogD (pH = 7.4): -0.45515773
• Log P: 2.8825843
• Molar Refractivity: 82.0234 cm^3
• Polarizability: 31.769922 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.952

Product Information

• Purity: 95%