6-amino-5-[2-(4-acetamido-2-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-2-sulfonic acid diamine

• ChemBase ID: 139947
• Molecular Formular: C18H22N6O8S2
• Molecular Mass: 514.53268
• Monoisotopic Mass: 514.09405369
• SMILES: CC(=O)Nc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(ccc2c1c(cc(c2)S(=O)(=O)O)O)N.N.N
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)O.N.N
• InChI: InChI=1S/C18H16N4O8S2.2H3N/c1-9(23)20-11-3-5-14(16(7-11)32(28,29)30)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18;;/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30);2*1H3
• InChIKey: OFRRHUJAJNSLAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-[2-(4-acetamido-2-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-2-sulfonic acid diamine
• IUPAC Traditional name: 6-amino-5-[2-(4-acetamido-2-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-2-sulfonic acid diamine
• Synonyms: Acid Red 37 diammonium salt form

Database IDs

• CAS Number: 302912-22-7
• PubChem SID: 162234193; 24873418
• PubChem CID: 71310362
• Color Index Number: 17045

CALCULATED PROPERTIES

• Acid pKa: -3.0509834
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -2.9211657
• LogD (pH = 7.4): -3.170649
• Log P: -0.48352146
• Molar Refractivity: 119.6165 cm^3
• Polarizability: 45.035267 Å^3
• Polar Surface Area: 208.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λ: 513 nm Amax: 0.00

Safety Information

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

Product Information

• Compostion: Dye content, 70%
• λ: H2O reference
• Empirical Formula (Hill Notation): C18H22N6O8S2

DETAILS

Sigma Aldrich - 511056

Packaging
50 g in glass bottle