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

• ChemBase ID: 104626
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: CCCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(NCCCC)cc1
• Canonical SMILES: CCCCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NCCCC
• InChI: InChI=1S/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3
• InChIKey: OCQDPIXQTSYZJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(butylamino)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4-bis(butylamino)anthracene-9,10-dione
• Synonyms: C.I. 61554; Sudan Blue II; 1,4-bis[Butylamino]-9,10-anthraquinone; SOLVENT BLUE 35; Solvent Blue 35; Sudan Blue II; 1,4-Bis(butylamino)anthracene-9,10-dione; 1,4-bis(butylamino)anthraquinone

Database IDs

• CAS Number: 17354-14-2
• EC Number: 241-379-4
• MDL Number: MFCD00011714
• Beilstein Number: 2398560
• PubChem SID: 162092268; 24858337
• PubChem CID: 3766139
• Color Index Number: 61554

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.7352133
• LogD (pH = 7.4): 5.811003
• Log P: 5.8120604
• Molar Refractivity: 109.2858 cm^3
• Polarizability: 40.327538 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 120-122 °C(lit.); 120-122°C
• Density: 1.23 g/ml
• Absorption Wavelength: λmax 604 nm (2nd); λmax 652 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%; Dye Content ~90%
• Compostion: Dye content, 98%
• Empirical Formula (Hill Notation): C22H26N2O2

DETAILS

MP Biomedicals - 02156635

C.I. 61554
(Sudan Blue II; 1,4-bis[Butylamino]-9,10-anthraquinone)
Dye content: ~ 90%

Sigma Aldrich - 306436

Packaging
5, 100 g in glass bottle