[3-(3,3-diethoxypropoxy)phenyl]boronic acid

• ChemBase ID: 810360
• Molecular Formular: C13H21BO5
• Molecular Mass: 268.11384
• Monoisotopic Mass: 268.14820417
• SMILES: B(O)(O)c1cc(ccc1)OCCC(OCC)OCC
• Canonical SMILES: CCOC(OCC)CCOc1cccc(c1)B(O)O
• InChI: InChI=1S/C13H21BO5/c1-3-17-13(18-4-2)8-9-19-12-7-5-6-11(10-12)14(15)16/h5-7,10,13,15-16H,3-4,8-9H2,1-2H3
• InChIKey: NNLPZMHQZFUNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,3-diethoxypropoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(3,3-diethoxypropoxy)phenylboronic acid
• Synonyms: 3-(3,3-DIETHOXYPROPOXY)PHENYLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.6554165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3218982
• LogD (pH = 7.4): 2.298851
• Log P: 2.3222
• Molar Refractivity: 67.8403 cm^3
• Polarizability: 28.496796 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%