3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid

• ChemBase ID: 31742
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1c(oc(n1)CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C11H10N2O3/c14-10(15)7-6-9-12-13-11(16-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
• InChIKey: CUYMDSTYUZAYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid
• Synonyms: 3-(5-Phenyl-[1,3,4]oxadiazol-2-yl)-propionic acid; 3-(5-Phenyl-1,3,4-oxadiazol-2-yl)propanoic acid 97%; 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid; 5-Phenyl-1,3,4-oxadiazole-2-propionic acid; 5-苯基-1,3,4-噁二唑-2-丙酸

Database IDs

• CAS Number: 23464-98-4
• MDL Number: MFCD01244502
• PubChem SID: 24884636; 160995049
• PubChem CID: 7130633

CALCULATED PROPERTIES

• Acid pKa: 4.429222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17730126
• LogD (pH = 7.4): -1.9379215
• Log P: 0.92738324
• Molar Refractivity: 67.4192 cm^3
• Polarizability: 21.78231 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-143 °C; 144 - 146°C
• Hydrophobicity(logP): 0.073

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C11H10N2O3

DETAILS

Sigma Aldrich - 663409

Packaging
1, 10 g in glass bottle