sodium 5-phenyl-1,3-oxazole-2-carboxylate

• ChemBase ID: 237126
• Molecular Formular: C10H6NNaO3
• Molecular Mass: 211.14931
• Monoisotopic Mass: 211.02453734
• SMILES: c1(ncc(o1)c1ccccc1)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1ncc(o1)c1ccccc1.[Na+]
• InChI: InChI=1S/C10H7NO3.Na/c12-10(13)9-11-6-8(14-9)7-4-2-1-3-5-7;/h1-6H,(H,12,13);/q;+1/p-1
• InChIKey: DJBVNWMORVQGEI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378586
• PubChem SID: 164293036
• PubChem CID: 71755872

CALCULATED PROPERTIES

• Acid pKa: 2.732152
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1817896
• LogD (pH = 7.4): -1.9815046
• Log P: 1.5174915
• Molar Refractivity: 59.3516 cm^3
• Polarizability: 19.503325 Å^3
• Polar Surface Area: 66.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.338

Product Information

• Purity: 95%