9,10-dihydroxy-1,2,3,4-tetrahydroanthracene-1,4-dione

• ChemBase ID: 119043
• Molecular Formular: C14H10O4
• Molecular Mass: 242.2268
• Monoisotopic Mass: 242.0579088
• SMILES: c12c(c(c3c(c1O)cccc3)O)C(=O)CCC2=O
• Canonical SMILES: O=C1CCC(=O)c2c1c(O)c1c(c2O)cccc1
• InChI: InChI=1S/C14H10O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4,17-18H,5-6H2
• InChIKey: FVXPBEUYCCZFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dihydroxy-1,2,3,4-tetrahydroanthracene-1,4-dione
• IUPAC Traditional name: 9,10-dihydroxy-2,3-dihydroanthracene-1,4-dione
• Synonyms: 9,10-dihydroxy-2,3-dihydroanthracene-1,4-dione; Leucoquinizarin; 2,3-Dihydro-9,10-dihydroxy-1,4-anthracenedione; 醌茜隐色体; 2,3-二氢-9,10-二羟基-1,4-蒽二酮

Database IDs

• CAS Number: 17648-03-2
• EC Number: 241-631-3
• MDL Number: MFCD00012251
• PubChem SID: 162107266; 24868716
• PubChem CID: 87211

CALCULATED PROPERTIES

• Acid pKa: 9.356634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8190355
• LogD (pH = 7.4): 2.814358
• Log P: 2.8190954
• Molar Refractivity: 65.5252 cm^3
• Polarizability: 25.79083 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-157 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 24/25-26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C14H10O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 452653

Other Notes
Remainder quinizarin
Packaging
100 g in glass bottle