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

• ChemBase ID: 283340
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n1c(oc(n1)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1nnc(o1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c1-6-11-12-9(15-6)7-3-2-4-8(5-7)10(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: DYKMCOQUESTIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoic acid
• IUPAC Traditional name: 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoic acid
• Synonyms: 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD11935905
• PubChem SID: 180668871
• PubChem CID: 17723718

CALCULATED PROPERTIES

• Acid pKa: 3.8921778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85313916
• LogD (pH = 7.4): -2.457515
• Log P: 0.7601034
• Molar Refractivity: 63.7821 cm^3
• Polarizability: 19.850721 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 0.832

Product Information

• Purity: 95%