disodium [2-(pyrrolidin-1-ylmethyl)phenyl]boronate

• ChemBase ID: 55550
• Molecular Formular: C11H14BNNa2O2
• Molecular Mass: 249.0249
• Monoisotopic Mass: 249.09129766
• SMILES: c1(c(B([O-])[O-])cccc1)CN1CCCC1.[Na+].[Na+]
• Canonical SMILES: [O-]B(c1ccccc1CN1CCCC1)[O-].[Na+].[Na+]
• InChI: InChI=1S/C11H14BNO2.2Na/c14-12(15)11-6-2-1-5-10(11)9-13-7-3-4-8-13;;/h1-2,5-6H,3-4,7-9H2;;/q-2;2*+1
• InChIKey: GFVTYZVQLLLVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [2-(pyrrolidin-1-ylmethyl)phenyl]boronate
• IUPAC Traditional name: disodium 2-(pyrrolidin-1-ylmethyl)phenylboronate
• Synonyms: Disodium [2-(pyrrolidin-1-ylmethyl)phenyl]boronate

Database IDs

• MDL Number: MFCD19103262
• PubChem SID: 162060313
• PubChem CID: 56773616

CALCULATED PROPERTIES

• Acid pKa: 8.825724
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8151968
• LogD (pH = 7.4): 0.9616149
• Log P: 1.3413467
• Molar Refractivity: 54.4438 cm^3
• Polarizability: 22.994455 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false