6,11-dihydroxy-5,12-dihydrotetracene-5,12-dione

• ChemBase ID: 145424
• Molecular Formular: C18H10O4
• Molecular Mass: 290.2696
• Monoisotopic Mass: 290.0579088
• SMILES: c1ccc2c(c1)c(c1c(c2O)C(=O)c2ccccc2C1=O)O
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1c(O)c1c(c2O)cccc1
• InChI: InChI=1S/C18H10O4/c19-15-9-5-1-2-6-10(9)16(20)14-13(15)17(21)11-7-3-4-8-12(11)18(14)22/h1-8,19-20H
• InChIKey: QECAURYYBPUIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,11-dihydroxy-5,12-dihydrotetracene-5,12-dione
• IUPAC Traditional name: 6,11-dihydroxytetracene-5,12-dione
• Synonyms: 6,11-Dihydroxy-5,12-naphthacenedione; 6,11-二羟基-5,12-萘并萘二酮

Database IDs

• CAS Number: 1785-52-0
• MDL Number: MFCD00192048
• PubChem SID: 162239630; 24865669
• PubChem CID: 344329

CALCULATED PROPERTIES

• Acid pKa: 9.347519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.600991
• LogD (pH = 7.4): 4.5962152
• Log P: 4.6010523
• Molar Refractivity: 81.563 cm^3
• Polarizability: 32.03042 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 350-351 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C18H10O4

DETAILS

Sigma Aldrich - 409715

Packaging
1 g in glass bottle