5-(3-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 15116
• Molecular Formular: C10H7NO4
• Molecular Mass: 205.16688
• Monoisotopic Mass: 205.03750771
• SMILES: c1(c2cc(ccc2)O)cc(no1)C(=O)O
• Canonical SMILES: Oc1cccc(c1)c1onc(c1)C(=O)O
• InChI: InChI=1S/C10H7NO4/c12-7-3-1-2-6(4-7)9-5-8(10(13)14)11-15-9/h1-5,12H,(H,13,14)
• InChIKey: ISLIVLUJZHTSRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(3-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(3-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid; 5-(3-Hydroxy-phenyl)-isoxazole-3-carboxylic acid; 5-(3-hydroxyphenyl)isoxazole-3-carboxylic acid

Database IDs

• CAS Number: 832740-37-1
• MDL Number: MFCD05667187
• PubChem SID: 160978423
• PubChem CID: 3157100

CALCULATED PROPERTIES

• Acid pKa: 3.9057975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.04473393
• LogD (pH = 7.4): -1.5692238
• Log P: 1.6448857
• Molar Refractivity: 51.3788 cm^3
• Polarizability: 20.239801 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.964

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%