[4-(dihydroxyboranyl)-2,5-bis(methoxymethyl)phenyl]boronic acid

• ChemBase ID: 75770
• Molecular Formular: C10H16B2O6
• Molecular Mass: 253.85244
• Monoisotopic Mass: 254.11329903
• SMILES: B(c1cc(c(cc1COC)B(O)O)COC)(O)O
• Canonical SMILES: COCc1cc(B(O)O)c(cc1B(O)O)COC
• InChI: InChI=1S/C10H16B2O6/c1-17-5-7-3-10(12(15)16)8(6-18-2)4-9(7)11(13)14/h3-4,13-16H,5-6H2,1-2H3
• InChIKey: NFMLXZAULPLVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dihydroxyboranyl)-2,5-bis(methoxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(dihydroxyboranyl)-2,5-bis(methoxymethyl)phenylboronic acid
• Synonyms: 2,5-Bis(methoxymethyl)benzene-1,4-diboronic acid

Database IDs

• MDL Number: MFCD09800887
• PubChem SID: 162040688
• PubChem CID: 44118622

CALCULATED PROPERTIES

• Acid pKa: 8.068182
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.7178337
• LogD (pH = 7.4): 0.63261026
• Log P: 0.719
• Molar Refractivity: 58.2832 cm^3
• Polarizability: 25.520754 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251-254°C

Safety Information

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