sodium 10-hydroxy-5-methyl-15-nitro-7-phenyl-9,11-dioxa-2,3,6,7-tetraaza-10-chromatricyclo[10.4.0.04,8]hexadeca-1(12),2,4(8),5,13,15-hexaene-13-sulfonate

• ChemBase ID: 158719
• Molecular Formular: C16H11CrN5NaO8S
• Molecular Mass: 508.33811
• Monoisotopic Mass: 507.96311012
• SMILES: Cc1c2c(n(n1)c1ccccc1)O[Cr](Oc1c(cc(cc1S(=O)(=O)[O-])[N+](=O)[O-])N=N2)O.[Na+]
• Canonical SMILES: O[Cr]1Oc2c(N=Nc3c(O1)n(nc3C)c1ccccc1)cc(cc2S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
• InChI: InChI=1S/C16H13N5O7S.Cr.Na.H2O/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;;;/h2-8,22-23H,1H3,(H,26,27,28);;;1H2/q;+3;+1;/p-4
• InChIKey: DFUHZEIMQHFCKR-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 10-hydroxy-5-methyl-15-nitro-7-phenyl-9,11-dioxa-2,3,6,7-tetraaza-10-chromatricyclo[10.4.0.0^4,^8]hexadeca-1(12),2,4(8),5,13,15-hexaene-13-sulfonate
• IUPAC Traditional name: sodium 10-hydroxy-5-methyl-15-nitro-7-phenyl-9,11-dioxa-2,3,6,7-tetraaza-10-chromatricyclo[10.4.0.0^4,^8]hexadeca-1(12),2,4(8),5,13,15-hexaene-13-sulfonate
• Synonyms: Acid Orange 74

Database IDs

• CAS Number: 10127-27-2
• EC Number: 233-357-8
• MDL Number: MFCD08461055
• PubChem SID: 162252855; 24852023
• PubChem CID: 71312671
• Color Index Number: 18745

CALCULATED PROPERTIES

• Acid pKa: -2.964076
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): -0.7234994
• LogD (pH = 7.4): -0.7235
• Log P: -0.5798408
• Molar Refractivity: 103.5066 cm^3
• Polarizability: 41.666397 Å^3
• Polar Surface Area: 184.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 455 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 60%
• Empirical Formula (Hill Notation): C16H11CrN5NaO8S

DETAILS

Sigma Aldrich - 201812

Packaging
25 g in glass bottle