[3-(2-iodoacetamido)phenyl]boronic acid

• ChemBase ID: 1882
• Molecular Formular: C8H9BINO3
• Molecular Mass: 304.87743
• Monoisotopic Mass: 304.97202155
• SMILES: B(O)(O)c1cccc(c1)NC(=O)CI
• Canonical SMILES: ICC(=O)Nc1cccc(c1)B(O)O
• InChI: InChI=1S/C8H9BINO3/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14/h1-4,13-14H,5H2,(H,11,12)
• InChIKey: LMHXPDZPXBIIEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-iodoacetamido)phenyl]boronic acid
• IUPAC Traditional name: C8H9BINO3
• Synonyms: 4-iodo-acetamido phenylboronic acid

Database IDs

• PubChem SID: 46509059; 160965337
• PubChem CID: 4634714

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.680062
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0302148
• LogD (pH = 7.4): 2.008407
• Log P: 2.0305
• Molar Refractivity: 58.5503 cm^3
• Polarizability: 23.55132 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.36
• LOG S: -3.23
• Solubility (Water): 1.79e-01 g/l

DETAILS

DrugBank - DB02122

Drug information: experimental