[4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]boronic acid

• ChemBase ID: 88079
• Molecular Formular: C10H12BNO3
• Molecular Mass: 205.01818
• Monoisotopic Mass: 205.09102365
• SMILES: B(c1ccc(cc1)C1=NCCCO1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C1=NCCCO1)O
• InChI: InChI=1S/C10H12BNO3/c13-11(14)9-4-2-8(3-5-9)10-12-6-1-7-15-10/h2-5,13-14H,1,6-7H2
• InChIKey: OASSAUSIPZASKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(5,6-dihydro-4H-1,3-oxazin-2-yl)phenylboronic acid
• Synonyms: 2-(4-Boronophenyl)-5,6-dihydro-4H-1,3-oxazine; 4-(5,6-Dihydro-4H-1,3-oxazin-2-yl)benzeneboronic acid; 2-(4-BORONOPHENYL)-5,6-DIHYDRO-4H-1,3-OXAZINE; 2-(4-Boronobenzene)-5,6-dihydro-4H-1,3-oxazine; 4-(5,6-Dihydro-4H-1,3-oxazin-2-yl)benzeneboronic acid 96%; 4-(5,6-二氢-4H-1,3-恶嗪-2-基)苯硼酸

Database IDs

• CAS Number: 850568-68-2
• MDL Number: MFCD06659833
• PubChem SID: 162075119
• PubChem CID: 44119325

CALCULATED PROPERTIES

• Acid pKa: 8.634591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3617964
• LogD (pH = 7.4): 1.3557973
• Log P: 1.3805
• Molar Refractivity: 52.7479 cm^3
• Polarizability: 21.575592 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182°C; 180-182°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 98%