1,4,5,8-tetraamino-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 104950
• Molecular Formular: C14H12N4O2
• Molecular Mass: 268.27068
• Monoisotopic Mass: 268.09602564
• SMILES: Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O
• Canonical SMILES: O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N
• InChI: InChI=1S/C14H12N4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H,15-18H2
• InChIKey: JSFUMBWFPQSADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,5,8-tetraamino-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4,5,8-tetraaminoanthracene-9,10-dione
• Synonyms: Disperse Blue 1; 1,4,5,8-Tetraaminoanthraquinone; DISPERSE BLUE 1

Database IDs

• CAS Number: 2475-45-8
• EC Number: 219-603-7
• MDL Number: MFCD00001225
• Beilstein Number: 925672
• PubChem SID: 162091764; 24852909
• PubChem CID: 17190
• Color Index Number: 64500

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.1933157
• LogD (pH = 7.4): 2.2028794
• Log P: 2.2030022
• Molar Refractivity: 79.9526 cm^3
• Polarizability: 27.87423 Å^3
• Polar Surface Area: 138.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 607 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CB0540000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-38-41-43; R:38-41-43-45
• Safety Statements: 53-45; S:45-53
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H318-H350
• GHS Precautionary statements: P201-P280-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: Dye Content ~35%
• Grade: for microscopy
• Compostion: Dye content, 30%
• Empirical Formula (Hill Notation): C14H12N4O2

DETAILS

MP Biomedicals - 02157875

C.I. 64500
Dye content: ~ 35%

Sigma Aldrich - 21648

Other Notes
Dye standard for the assay of allergy-inducing dyes in textiles1,2

Sigma Aldrich - 215643

Packaging
5 g in glass bottle