potassium 1,3-benzoxazole-2-carboxylate

• ChemBase ID: 71581
• Molecular Formular: C8H4KNO3
• Molecular Mass: 201.22056
• Monoisotopic Mass: 200.98282467
• SMILES: c1(nc2c(o1)cccc2)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)c1nc2c(o1)cccc2.[K+]
• InChI: InChI=1S/C8H5NO3.K/c10-8(11)7-9-5-3-1-2-4-6(5)12-7;/h1-4H,(H,10,11);/q;+1/p-1
• InChIKey: BJRBWXXVOQASLD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1,3-benzoxazole-2-carboxylate
• IUPAC Traditional name: potassium 1,3-benzoxazole-2-carboxylate
• Synonyms: Potassium 1,3-benzoxazole-2-carboxylate

Database IDs

• CAS Number: 21598-08-3
• MDL Number: MFCD06738861
• PubChem SID: 162037080
• PubChem CID: 71299239

CALCULATED PROPERTIES

• Acid pKa: 2.683223
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3855344
• LogD (pH = 7.4): -2.1471477
• Log P: 1.3549932
• Molar Refractivity: 50.2936 cm^3
• Polarizability: 16.080091 Å^3
• Polar Surface Area: 66.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT