4-hydroperoxy-2-methoxyphenol

• ChemBase ID: 3414
• Molecular Formular: C7H8O4
• Molecular Mass: 156.13602
• Monoisotopic Mass: 156.04225874
• SMILES: COc1cc(OO)ccc1O
• Canonical SMILES: COc1cc(OO)ccc1O
• InChI: InChI=1S/C7H8O4/c1-10-7-4-5(11-9)2-3-6(7)8/h2-4,8-9H,1H3
• InChIKey: DNBCLSZROQUYQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroperoxy-2-methoxyphenol
• IUPAC Traditional name: @4-hydroperoxy-2-methoxy-phenol
• Synonyms: 4-Hydroperoxy-2-Methoxy-Phenol

Database IDs

• PubChem SID: 160966853; 46508605
• PubChem CID: 446140

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.902398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1274631
• LogD (pH = 7.4): 1.1261253
• Log P: 1.1274801
• Molar Refractivity: 37.8332 cm^3
• Polarizability: 14.805218 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.73
• LOG S: -1.07
• Solubility (Water): 1.34e+01 g/l

DETAILS

DrugBank - DB03764

Drug information: experimental