5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole-3-carboxylic acid

• ChemBase ID: 240282
• Molecular Formular: C10H7ClN2O3
• Molecular Mass: 238.62718
• Monoisotopic Mass: 238.01451977
• SMILES: c1(nc(on1)Cc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)Cc1onc(n1)C(=O)O
• InChI: InChI=1S/C10H7ClN2O3/c11-7-3-1-6(2-4-7)5-8-12-9(10(14)15)13-16-8/h1-4H,5H2,(H,14,15)
• InChIKey: WLEWSFMVIDEHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole-3-carboxylic acid
• IUPAC Traditional name: 5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole-3-carboxylic acid
• Synonyms: 5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD18344148
• PubChem SID: 164296192
• PubChem CID: 63382581

CALCULATED PROPERTIES

• Acid pKa: 3.513895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66252303
• LogD (pH = 7.4): -0.7705197
• Log P: 2.6424332
• Molar Refractivity: 57.5586 cm^3
• Polarizability: 21.167496 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.432

Product Information

• Purity: 95%