disodium 7-benzamido-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate

• ChemBase ID: 109091
• Molecular Formular: C29H19N5Na2O8S2
• Molecular Mass: 675.5994
• Monoisotopic Mass: 675.04704316
• SMILES: [Na+].[Na+].Oc1c(/N=N/c2ccc(cc2)/N=N/c2ccc(cc2)S(=O)(=O)[O-])c(cc2cc(NC(=O)c3ccccc3)ccc12)S(=O)(=O)[O-]
• Canonical SMILES: O=C(c1ccccc1)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C29H21N5O8S2.2Na/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39;;/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2
• InChIKey: UFUQRRYHIHJMPB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 7-benzamido-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate
• IUPAC Traditional name: dipotassium 7-benzamido-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate; disodium 7-benzamido-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate
• Synonyms: CHLORANTINE FAST RED 5B; CHLORAMINE FAST RED; DR 81; Disodium 7-benzamido-4-hydroxy-3-[[4-[(4-sulphonatophenyl)azo]phenyl]azo]naphthalene-2-sulphonate; Direct Red 81

Database IDs

• CAS Number: 2610-11-9
• EC Number: 220-028-9
• MDL Number: MFCD00003949
• PubChem SID: 24851682; 162096078
• PubChem CID: 9570117
• Color Index Number: 28160

CALCULATED PROPERTIES

• Acid pKa: -3.3487957
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 2.1718476
• LogD (pH = 7.4): 2.1716592
• Log P: 2.8720007
• Molar Refractivity: 167.6622 cm^3
• Polarizability: 62.553886 Å^3
• Polar Surface Area: 213.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 240 °C (dec.)(lit.)
• Absorption Wavelength: λmax 397 nm; λmax 508 nm (2nd)

Safety Information

• RTECS: QK1370000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 50%
• Empirical Formula (Hill Notation): C29H19N5Na2O8S2

DETAILS

MP Biomedicals - 05209828

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05212217

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 195251

Packaging
25, 100 g in glass bottle