{[4-(dihydroxyboranyl)phenyl]methyl}trimethylazanium bromide

• ChemBase ID: 88031
• Molecular Formular: C10H17BBrNO2
• Molecular Mass: 273.96248
• Monoisotopic Mass: 273.05357119
• SMILES: B(c1ccc(cc1)C[N+](C)(C)C)(O)O.[Br-]
• Canonical SMILES: OB(c1ccc(cc1)C[N+](C)(C)C)O.[Br-]
• InChI: InChI=1S/C10H17BNO2.BrH/c1-12(2,3)8-9-4-6-10(7-5-9)11(13)14;/h4-7,13-14H,8H2,1-3H3;1H/q+1;/p-1
• InChIKey: IHBGLJOCLJGBJI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(dihydroxyboranyl)phenyl]methyl}trimethylazanium bromide
• IUPAC Traditional name: {[4-(dihydroxyboranyl)phenyl]methyl}trimethylazanium bromide
• Synonyms: 4-(Trimethylammonium)methylbenzeneboronic acid bromide salt

Database IDs

• CAS Number: 373384-20-4
• MDL Number: MFCD01319110
• PubChem SID: 162075071
• PubChem CID: 2734391

CALCULATED PROPERTIES

• Acid pKa: 8.737946
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0159578
• LogD (pH = 7.4): -2.2058935
• Log P: -3.0487742
• Molar Refractivity: 65.0598 cm^3
• Polarizability: 22.35506 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

DETAILS

Apollo Scientific Ltd - OR3888

Water-soluble aryl boronic acid.