1,4-diamino-2-methoxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 104953
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: COc1cc(N)c2C(=O)c3c(cccc3)C(=O)c2c1N
• Canonical SMILES: COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C15H12N2O3/c1-20-10-6-9(16)11-12(13(10)17)15(19)8-5-3-2-4-7(8)14(11)18/h2-6H,16-17H2,1H3
• InChIKey: TUXJTJITXCHUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diamino-2-methoxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: disperse red 11
• Synonyms: DISPERSE RED 11; 1,4-diamino-2-methoxy-9,10-anthracenedione

Database IDs

• CAS Number: 2872-48-2
• EC Number: 220-703-8
• PubChem SID: 162092058
• PubChem CID: 17885

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3986447
• LogD (pH = 7.4): 2.4031255
• Log P: 2.403183
• Molar Refractivity: 77.015 cm^3
• Polarizability: 28.10708 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CB6485000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22-27
• Safety Statements: S:36/37/39

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02157881

C.I. 62015
(1,4-Diamino-2-methoxyanthraquinone)