{4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl}boronic acid

• ChemBase ID: 291122
• Molecular Formular: C17H21BO5
• Molecular Mass: 316.15664
• Monoisotopic Mass: 316.14820417
• SMILES: Cc1c(OCc2cc(OC)cc(OC)c2)c(C)cc(B(O)O)c1
• Canonical SMILES: COc1cc(COc2c(C)cc(cc2C)B(O)O)cc(c1)OC
• InChI: InChI=1S/C17H21BO5/c1-11-5-14(18(19)20)6-12(2)17(11)23-10-13-7-15(21-3)9-16(8-13)22-4/h5-9,19-20H,10H2,1-4H3
• InChIKey: VZHFHGUMGVBYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenyl}boronic acid
• IUPAC Traditional name: 4-[(3,5-dimethoxyphenyl)methoxy]-3,5-dimethylphenylboronic acid
• Synonyms: (4-((3,5-Dimethoxybenzyl)oxy)-3,5-dimethylphenyl)boronic acid

Database IDs

• CAS Number: 1072951-94-0
• MDL Number: MFCD08276774
• PubChem SID: 180676653
• PubChem CID: 56844280

CALCULATED PROPERTIES

• Acid pKa: 8.914909
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5925338
• LogD (pH = 7.4): 3.579699
• Log P: 3.5927
• Molar Refractivity: 84.6881 cm^3
• Polarizability: 34.205727 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%