disodium 6-acetamido-4-hydroxy-3-(2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2-sulfonate

• ChemBase ID: 158659
• Molecular Formular: C20H17N3Na2O11S3
• Molecular Mass: 617.53702
• Monoisotopic Mass: 616.98205994
• SMILES: CC(=O)Nc1ccc2cc(c(c(c2c1)O)/N=N/c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C20H19N3O11S3.2Na/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33;;/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
• InChIKey: DHHGSXPASZBLGC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 6-acetamido-4-hydroxy-3-(2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2-sulfonate
• IUPAC Traditional name: disodium 6-acetamido-4-hydroxy-3-(2-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}diazen-1-yl)naphthalene-2-sulfonate
• Synonyms: Remazol Brilliant Orange 3R; Reactive Orange 16

Database IDs

• CAS Number: 12225-83-1
• EC Number: 235-431-5
• MDL Number: MFCD00013281
• PubChem SID: 162252795; 24858342
• PubChem CID: 6509773
• Color Index Number: 17757

CALCULATED PROPERTIES

• Acid pKa: -2.9209547
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): -2.911747
• LogD (pH = 7.4): -2.9118116
• Log P: -2.4381137
• Molar Refractivity: 131.8413 cm^3
• Polarizability: 52.36032 Å^3
• Polar Surface Area: 231.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 388 nm; λmax 494 nm (2nd)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42/43
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Compostion: Dye content, ≥70%
• Empirical Formula (Hill Notation): C20H17N3Na2O11S3

DETAILS

Sigma Aldrich - 306509

Packaging
100 g in glass bottle