4-(1,3-benzoxazol-2-yl)-2,6-dibromophenol

• ChemBase ID: 5832
• Molecular Formular: C13H7Br2NO2
• Molecular Mass: 369.00818
• Monoisotopic Mass: 366.88435247
• SMILES: c1c(Br)c(O)c(Br)cc1c1oc2ccccc2n1
• Canonical SMILES: Oc1c(Br)cc(cc1Br)c1nc2c(o1)cccc2
• InChI: InChI=1S/C13H7Br2NO2/c14-8-5-7(6-9(15)12(8)17)13-16-10-3-1-2-4-11(10)18-13/h1-6,17H
• InChIKey: DMOJYCAJRLAKQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzoxazol-2-yl)-2,6-dibromophenol
• IUPAC Traditional name: 4-(1,3-benzoxazol-2-yl)-2,6-dibromophenol
• Synonyms: 4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOPHENOL

Database IDs

• PubChem SID: 99444677; 160969259
• PubChem CID: 23722943

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.888068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4311676
• LogD (pH = 7.4): 3.1631403
• Log P: 4.5785756
• Molar Refractivity: 85.0512 cm^3
• Polarizability: 30.320675 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.9
• LOG S: -3.85
• Solubility (Water): 5.18e-02 g/l

DETAILS

DrugBank - DB08206

Drug information: experimental