1,4-bis(methylamino)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 104951
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: CNc1c2C(=O)c3c(cccc3)C(=O)c2c(NC)cc1
• Canonical SMILES: CNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC
• InChI: InChI=1S/C16H14N2O2/c1-17-11-7-8-12(18-2)14-13(11)15(19)9-5-3-4-6-10(9)16(14)20/h3-8,17-18H,1-2H3
• InChIKey: QOSTVEDABRQTSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(methylamino)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4-bis(methylamino)anthracene-9,10-dione
• Synonyms: C.I. 61550; DISPERSE BLUE 14; Disperse Blue 14; C.I. 61500; Disperse Blue 14; 1,4-Bis(methylamino)anthraquinone; 1,4-双(甲基氨基)蒽醌

Database IDs

• CAS Number: 2475-44-7
• EC Number: 219-602-1
• MDL Number: MFCD00001198
• Beilstein Number: 2220693
• PubChem SID: 24862781; 162091813
• PubChem CID: 17189
• Color Index Number: 61500

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1357489
• LogD (pH = 7.4): 3.1638916
• Log P: 3.1642623
• Molar Refractivity: 81.5386 cm^3
• Polarizability: 29.26497 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-222 °C(lit.); 220-222°C; ca 215°C dec.
• Absorption Wavelength: λmax 595 nm; λmax 644 nm (2nd)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CB5750000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; Dye Content ~25%
• Compostion: Dye content, 97%
• Empirical Formula (Hill Notation): C16H14N2O2

DETAILS

MP Biomedicals - 02157876

C.I. 61500
Dye content: ~ 25%

Sigma Aldrich - 367648

Packaging
5, 25 g in glass bottle