[3-(adamantan-1-yl)-4-methoxyphenyl]boronic acid

• ChemBase ID: 92650
• Molecular Formular: C17H23BO3
• Molecular Mass: 286.17372
• Monoisotopic Mass: 286.174025
• SMILES: B(c1ccc(c(c1)C12CC3CC(C1)CC(C3)C2)OC)(O)O
• Canonical SMILES: COc1ccc(cc1C12CC3CC(C2)CC(C1)C3)B(O)O
• InChI: InChI=1S/C17H23BO3/c1-21-16-3-2-14(18(19)20)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13,19-20H,4-6,8-10H2,1H3
• InChIKey: FPZOBRFHRPQGAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(adamantan-1-yl)-4-methoxyphenyl]boronic acid
• IUPAC Traditional name: 3-(adamantan-1-yl)-4-methoxyphenylboronic acid
• Synonyms: 3-(Adamantan-1-yl)-4-methoxybenzeneboronic acid 96%; 3-(1-Adamantyl)-4-methoxybenzeneboronic acid; 3-(1-金刚烷基)-4-甲氧基苯硼酸

Database IDs

• CAS Number: 459423-32-6
• MDL Number: MFCD08056355
• PubChem SID: 162079348
• PubChem CID: 23148592

CALCULATED PROPERTIES

• Acid pKa: 8.885639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6825223
• LogD (pH = 7.4): 3.6688068
• Log P: 3.6827
• Molar Refractivity: 77.7748 cm^3
• Polarizability: 32.200676 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-242°C; 239-242°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%