1,3,2-dioxaborolan-2-ol

• ChemBase ID: 3961
• Molecular Formular: C2H5BO3
• Molecular Mass: 87.8703
• Monoisotopic Mass: 88.03317442
• SMILES: OB1OCCO1
• Canonical SMILES: OB1OCCO1
• InChI: InChI=1S/C2H5BO3/c4-3-5-1-2-6-3/h4H,1-2H2
• InChIKey: ZBEDLGKSWBORBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,2-dioxaborolan-2-ol
• IUPAC Traditional name: 1,3,2-dioxaborolan-2-ol
• Synonyms: 1,3,2-Dioxaborolan-2-Ol

Database IDs

• PubChem SID: 46508251; 160967396
• PubChem CID: 5289333

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.981147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76925737
• LogD (pH = 7.4): 0.75821596
• Log P: 0.7694
• Molar Refractivity: 14.6894 cm^3
• Polarizability: 7.761327 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.81
• LOG S: 0.89
• Solubility (Water): 6.75e+02 g/l

DETAILS

DrugBank - DB04369

Drug information: experimental