{4-[(2E)-3-(4-iodophenyl)prop-2-enoyl]phenyl}boronic acid

• ChemBase ID: 133298
• Molecular Formular: C15H12BIO3
• Molecular Mass: 377.96945
• Monoisotopic Mass: 377.99242264
• SMILES: B(c1ccc(cc1)C(=O)/C=C/c1ccc(cc1)I)(O)O
• Canonical SMILES: Ic1ccc(cc1)/C=C/C(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C15H12BIO3/c17-14-8-1-11(2-9-14)3-10-15(18)12-4-6-13(7-5-12)16(19)20/h1-10,19-20H/b10-3+
• InChIKey: BYMGWCQXSPGCMW-XCVCLJGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2E)-3-(4-iodophenyl)prop-2-enoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(2E)-3-(4-iodophenyl)prop-2-enoyl]phenylboronic acid
• Synonyms: trans-4-Iodo-4′-boranyl-chalcone

Database IDs

• CAS Number: 562823-84-1
• MDL Number: MFCD06798340
• PubChem SID: 24724508; 162227575
• PubChem CID: 10022508

CALCULATED PROPERTIES

• Acid pKa: 8.588078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5075474
• LogD (pH = 7.4): 4.4807544
• Log P: 4.5079
• Molar Refractivity: 84.785 cm^3
• Polarizability: 33.563457 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble >30 mg/mL
• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - I1159

Biochem/physiol Actions
MDM2 (mouse double minute 2) inhibitor; immunomodulator.