sodium 5-phenyl-1,3,4-oxadiazole-2-carboxylate

• ChemBase ID: 255854
• Molecular Formular: C9H5N2NaO3
• Molecular Mass: 212.13737
• Monoisotopic Mass: 212.01978631
• SMILES: c1(oc(nn1)c1ccccc1)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1nnc(o1)c1ccccc1.[Na+]
• InChI: InChI=1S/C9H6N2O3.Na/c12-9(13)8-11-10-7(14-8)6-4-2-1-3-5-6;/h1-5H,(H,12,13);/q;+1/p-1
• InChIKey: DDUMDBTXUDBJGO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-phenyl-1,3,4-oxadiazole-2-carboxylate
• IUPAC Traditional name: sodium 5-phenyl-1,3,4-oxadiazole-2-carboxylate
• Synonyms: sodium 5-phenyl-1,3,4-oxadiazole-2-carboxylate

Database IDs

• MDL Number: MFCD12912734
• PubChem SID: 164311764
• PubChem CID: 45791377

CALCULATED PROPERTIES

• Acid pKa: 2.5906153
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8019766
• LogD (pH = 7.4): -2.492673
• Log P: 1.0145836
• Molar Refractivity: 69.6557 cm^3
• Polarizability: 18.009027 Å^3
• Polar Surface Area: 79.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.715

Product Information

• Purity: 95%