3,6-dihydroxy-9H-xanthen-9-one

• ChemBase ID: 113217
• Molecular Formular: C13H8O4
• Molecular Mass: 228.20022
• Monoisotopic Mass: 228.04225874
• SMILES: c1(=O)c2c(oc3c1ccc(c3)O)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c(c2=O)ccc(c1)O
• InChI: InChI=1S/C13H8O4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14-15H
• InChIKey: POARTHFLPKAZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dihydroxy-9H-xanthen-9-one
• IUPAC Traditional name: 3,6-dihydroxyxanthen-9-one
• Synonyms: 3,6-Dihydroxy-xanthen-9-one

Database IDs

• CAS Number: 1214-24-0
• MDL Number: MFCD00226967
• PubChem SID: 162098539
• PubChem CID: 5749322

CALCULATED PROPERTIES

• Acid pKa: 7.186144
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.343672
• LogD (pH = 7.4): 1.8397257
• Log P: 2.3525095
• Molar Refractivity: 60.7781 cm^3
• Polarizability: 23.20098 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.119

Product Information

• Purity: 95+%