1-amino-2-methyl-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 58391
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1cc2c(cc1)C(=O)c1c(C2=O)ccc(c1N)C
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1ccc(c2N)C
• InChI: InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3
• InChIKey: ZLCUIOWQYBYEBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-methyl-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-amino-2-methylanthracene-9,10-dione
• Synonyms: 1-Amino-2-methylanthra-9,10-quinone; 1-amino-2-methylanthracene-9,10-dione; 1-Amino-2-methylanthraquinone; Disperse Orange 11; 1-氨基-2-甲基蒽醌; 分散橙 11

Database IDs

• CAS Number: 82-28-0
• EC Number: 201-408-3
• MDL Number: MFCD00001220
• PubChem SID: 24852992; 162063154; 24866903
• PubChem CID: 6702
• Color Index Number: 60700

CALCULATED PROPERTIES

• Acid pKa: 19.666624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.253158
• LogD (pH = 7.4): 3.253201
• Log P: 3.2532015
• Molar Refractivity: 70.8926 cm^3
• Polarizability: 26.209385 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206 °C(lit.)
• Absorption Wavelength: λmax 486 nm

Safety Information

• Storage Warning: IRRITANT
• RTECS: CB5740000
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (HPLC)
• Grade: analytical standard
• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C15H11NO2