1,3-dihydroxy-6H-benzo[c]chromen-6-one

• ChemBase ID: 59644
• Molecular Formular: C13H8O4
• Molecular Mass: 228.20022
• Monoisotopic Mass: 228.04225874
• SMILES: c12c3c(c(=O)oc1cc(cc2O)O)cccc3
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C13H8O4/c14-7-5-10(15)12-8-3-1-2-4-9(8)13(16)17-11(12)6-7/h1-6,14-15H
• InChIKey: VLXAGAKGJMXVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydroxy-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 1,3-dihydroxybenzo[c]chromen-6-one
• Synonyms: 1,3-Dihydroxy-6H-benzo[c]chromen-6-one

Database IDs

• MDL Number: MFCD01325155
• PubChem SID: 162064407
• PubChem CID: 5396150

CALCULATED PROPERTIES

• Acid pKa: 7.31223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3115973
• LogD (pH = 7.4): 1.9614543
• Log P: 2.3181968
• Molar Refractivity: 60.9009 cm^3
• Polarizability: 24.313503 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds