2,3-dihydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 53506
• Molecular Formular: C10H6O4
• Molecular Mass: 190.15224
• Monoisotopic Mass: 190.02660867
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)O)O
• Canonical SMILES: O=C1C(=C(O)C(=O)c2c1cccc2)O
• InChI: InChI=1S/C10H6O4/c11-7-5-3-1-2-4-6(5)8(12)10(14)9(7)13/h1-4,13-14H
• InChIKey: BVQUETZBXIMAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2,3-dihydroxynaphthalene-1,4-dione
• Synonyms: 2,3-Dihydroxynaphthoquinone; 2,3-Dihydroxy-1,4-naphthoquinone; Isonaphthazarine

Database IDs

• MDL Number: MFCD00019554
• PubChem SID: 162058269
• PubChem CID: 344281

CALCULATED PROPERTIES

• Acid pKa: 7.224683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44889465
• LogD (pH = 7.4): 0.059719056
• Log P: 0.45700258
• Molar Refractivity: 50.118 cm^3
• Polarizability: 18.118818 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds