(3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid

• ChemBase ID: 289578
• Molecular Formular: C8H10BNO3
• Molecular Mass: 178.9809
• Monoisotopic Mass: 179.07537359
• SMILES: OB(c1ccc2OCCNc2c1)O
• Canonical SMILES: OB(c1ccc2c(c1)NCCO2)O
• InChI: InChI=1S/C8H10BNO3/c11-9(12)6-1-2-8-7(5-6)10-3-4-13-8/h1-2,5,10-12H,3-4H2
• InChIKey: XLLHJXPSEPKXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1,4-benzoxazin-6-ylboronic acid
• Synonyms: (3,4-Dihydro-2H-benzo[b][1,4]oxazin-6-yl)boronic acid

Database IDs

• CAS Number: 338454-17-4
• MDL Number: MFCD20491430
• PubChem SID: 180675109
• PubChem CID: 56776702

CALCULATED PROPERTIES

• Acid pKa: 8.896676
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.77412987
• LogD (pH = 7.4): 0.7695341
• Log P: 0.7832
• Molar Refractivity: 45.2915 cm^3
• Polarizability: 18.318073 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%