[4,5-dimethoxy-2-(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 87590
• Molecular Formular: C10H13BO6
• Molecular Mass: 240.01762
• Monoisotopic Mass: 240.08051854
• SMILES: B(c1c(cc(c(c1)OC)OC)C(=O)OC)(O)O
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1B(O)O)OC
• InChI: InChI=1S/C10H13BO6/c1-15-8-4-6(10(12)17-3)7(11(13)14)5-9(8)16-2/h4-5,13-14H,1-3H3
• InChIKey: CELMPXWFMDIKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4,5-dimethoxy-2-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 4,5-dimethoxy-2-(methoxycarbonyl)phenylboronic acid
• Synonyms: 4,5-Dimethoxy-2-(methoxycarbonyl)benzeneboronic acid; 4,5-DIMETHOXY-2-(METHOXYCARBONYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 1072952-49-8
• MDL Number: MFCD07781232
• PubChem SID: 162074630
• PubChem CID: 16414242

CALCULATED PROPERTIES

• Acid pKa: 8.224126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2811855
• LogD (pH = 7.4): 1.2216202
• Log P: 1.282
• Molar Refractivity: 55.5552 cm^3
• Polarizability: 23.078386 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%