4-(3-ethyl-1,2,4-oxadiazol-5-yl)benzoic acid

• ChemBase ID: 297665
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: CCc1nc(on1)c1ccc(cc1)C(=O)O
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-2-9-12-10(16-13-9)7-3-5-8(6-4-7)11(14)15/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: AXOPVHRULGUSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethyl-1,2,4-oxadiazol-5-yl)benzoic acid
• IUPAC Traditional name: 4-(3-ethyl-1,2,4-oxadiazol-5-yl)benzoic acid
• Synonyms: 4-(3-Ethyl-1,2,4-oxadiazol-5-yl)benzoic acid; 4-(3-乙基-1,2,4-氧杂二唑)-5-基苯甲酸

Database IDs

• MDL Number: MFCD08061048
• PubChem SID: 180683196
• PubChem CID: 42553350

CALCULATED PROPERTIES

• Acid pKa: 3.6835523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7622464
• LogD (pH = 7.4): -0.7701954
• Log P: 2.578052
• Molar Refractivity: 68.2832 cm^3
• Polarizability: 21.681005 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%