disodium 1-amino-9,10-dioxo-4-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-9,10-dihydroanthracene-2-sulfonate

• ChemBase ID: 105973
• Molecular Formular: C22H16N2Na2O11S3
• Molecular Mass: 626.54378
• Monoisotopic Mass: 625.9711609
• SMILES: [Na+].[Na+].Nc1c(cc(Nc2cccc(c2)S(=O)(=O)CCOS(=O)(=O)[O-])c2c1C(=O)c1ccccc1C2=O)S(=O)(=O)[O-]
• Canonical SMILES: Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)[O-])Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C22H18N2O11S3.2Na/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34;;/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
• InChIKey: KUIXZSYWBHSYCN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 1-amino-9,10-dioxo-4-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-9,10-dihydroanthracene-2-sulfonate
• IUPAC Traditional name: disodium 1-amino-9,10-dioxo-4-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)anthracene-2-sulfonate; dipotassium 1-amino-9,10-dioxo-4-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)anthracene-2-sulfonate
• Synonyms: Remazol Brilliant Blue R; Reactive Blue 19; REMAZOL BRILLIANT BLUE R DISODIUM SALT

Database IDs

• CAS Number: 2580-78-1
• EC Number: 219-949-9
• MDL Number: MFCD00001215
• PubChem SID: 162087678; 24899402
• PubChem CID: 17409
• Color Index Number: 61200

CALCULATED PROPERTIES

• Acid pKa: -3.299096
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): -1.7348114
• LogD (pH = 7.4): -1.7348036
• Log P: -1.0863698
• Molar Refractivity: 132.5078 cm^3
• Polarizability: 52.99083 Å^3
• Polar Surface Area: 229.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CB1050000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, ~50%

DETAILS

MP Biomedicals - 02195480

Disodium Salt
C.I. 61200