disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonate

• ChemBase ID: 109750
• Molecular Formular: C28H20N2Na2O8S2
• Molecular Mass: 622.57654
• Monoisotopic Mass: 622.04564617
• SMILES: [Na+].[Na+].Cc1cc(c(Nc2c3C(=O)c4ccccc4C(=O)c3c(Nc3c(cc(C)cc3)S(=O)(=O)[O-])cc2)cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1S(=O)(=O)[O-])C.[Na+].[Na+]
• InChI: InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
• InChIKey: FPAYXBWMYIMERV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonate
• IUPAC Traditional name: dipotassium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxoanthracen-1-yl}amino)benzenesulfonate; disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxoanthracen-1-yl}amino)benzenesulfonate
• Synonyms: ACID GREEN; Acid Green 25

Database IDs

• CAS Number: 4403-90-1
• EC Number: 224-546-6
• MDL Number: MFCD00001193
• PubChem SID: 24852842; 162089321
• PubChem CID: 20431
• Color Index Number: 61570

CALCULATED PROPERTIES

• Acid pKa: -2.560869
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 3.03442
• LogD (pH = 7.4): 3.0344162
• Log P: 3.7758904
• Molar Refractivity: 147.2074 cm^3
• Polarizability: 57.33167 Å^3
• Polar Surface Area: 172.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 235-238 °C(lit.)
• Absorption Wavelength: λmax 608 nm; λmax 642 nm (2nd)

Safety Information

• RTECS: DB5044000
• German water hazard class: 2
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 75%
• Empirical Formula (Hill Notation): C28H20N2Na2O8S2

DETAILS

MP Biomedicals - 05212433

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 214566

Packaging
50 g in glass bottle