5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]benzene-1,3-diol

• ChemBase ID: 305799
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: c1(cc(cc(c1)CCc1cc(c(cc1)O)OC)O)O
• Canonical SMILES: COc1cc(CCc2cc(O)cc(c2)O)ccc1O
• InChI: InChI=1S/C15H16O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h4-9,16-18H,2-3H2,1H3
• InChIKey: KPFFMALTIRFAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]benzene-1,3-diol
• IUPAC Traditional name: 5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]benzene-1,3-diol
• Synonyms: Tristin

Database IDs

• CAS Number: 139101-67-0

CALCULATED PROPERTIES

• Acid pKa: 9.301528
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.441173
• LogD (pH = 7.4): 3.4358513
• Log P: 3.4412413
• Molar Refractivity: 72.8021 cm^3
• Polarizability: 27.784712 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder