4-(2-hydroxy-1-methoxyethyl)benzene-1,2-diol

• ChemBase ID: 305278
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: c1(c(ccc(c1)C(OC)CO)O)O
• Canonical SMILES: COC(c1ccc(c(c1)O)O)CO
• InChI: InChI=1S/C9H12O4/c1-13-9(5-10)6-2-3-7(11)8(12)4-6/h2-4,9-12H,5H2,1H3
• InChIKey: YWTLCGMGZCXRMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxy-1-methoxyethyl)benzene-1,2-diol
• IUPAC Traditional name: 4-(2-hydroxy-1-methoxyethyl)benzene-1,2-diol
• Synonyms: 4-(2-Hydroxy-1-methoxyethyl)-1,2-benzenediol

Database IDs

• CAS Number: 577976-26-2

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 9.209422
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6114727
• LogD (pH = 7.4): 0.60491765
• Log P: 0.61155695
• Molar Refractivity: 47.5494 cm^3
• Polarizability: 18.408861 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Apperance: Powder