5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 15114
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(c2ccc(cc2)OC)cc(no1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-15-8-4-2-7(3-5-8)10-6-9(11(13)14)12-16-10/h2-6H,1H3,(H,13,14)
• InChIKey: YIQABFVYNGOELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid; 5-(4-Methoxy-phenyl)-isoxazole-3-carboxylic acid; 5-(4-methoxyphenyl)isoxazole-3-carboxylic acid; 5-(4-Methoxyphenyl)isoxazole-3-carboxylic acid; 5-(4-甲氧苯基)异噁唑-3-羧酸

Database IDs

• CAS Number: 33282-16-5
• MDL Number: MFCD02130994
• PubChem SID: 160978421; 24883368
• PubChem CID: 1090978

CALCULATED PROPERTIES

• Acid pKa: 3.9060476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19091246
• LogD (pH = 7.4): -1.4196769
• Log P: 1.7907797
• Molar Refractivity: 55.8611 cm^3
• Polarizability: 22.139328 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 °C (dec.)(lit.)
• Partition Coefficient: 1.968
• Hydrophobicity(logP): 2.454

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H9NO4

DETAILS

Sigma Aldrich - 645028

Packaging
1, 5 g in glass bottle