(5-methyl-3-phenyl-1,2-oxazol-4-yl)boronic acid

• ChemBase ID: 101060
• Molecular Formular: C10H10BNO3
• Molecular Mass: 203.0023
• Monoisotopic Mass: 203.07537359
• SMILES: c1(c(noc1C)c1ccccc1)B(O)O
• Canonical SMILES: OB(c1c(C)onc1c1ccccc1)O
• InChI: InChI=1S/C10H10BNO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6,13-14H,1H3
• InChIKey: KKECSPALZHMRSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-3-phenyl-1,2-oxazol-4-yl)boronic acid
• IUPAC Traditional name: 5-methyl-3-phenyl-1,2-oxazol-4-ylboronic acid
• Synonyms: 5-methyl-3-phenyl-4-isoxazolylboronic acid

Database IDs

• CAS Number: 491876-01-8
• MDL Number: MFCD07368498
• PubChem SID: 162087480
• PubChem CID: 4961248

CALCULATED PROPERTIES

• Acid pKa: 7.6421576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.239495
• LogD (pH = 7.4): 2.046457
• Log P: 2.2426
• Molar Refractivity: 51.9594 cm^3
• Polarizability: 22.238192 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%