sodium 2-hydroxy-4-methyl-9-nitro-5-(phenylcarbamoyl)benzo[d]1,3-dioxa-6,7-diaza-2-chromacyclononane-11-sulfonate

• ChemBase ID: 158566
• Molecular Formular: C16H12CrN4NaO9S
• Molecular Mass: 511.33875
• Monoisotopic Mass: 510.96277577
• SMILES: CC1=C(N=Nc2cc(cc(c2O[Cr](O1)O)S(=O)(=O)[O-])[N+](=O)[O-])C(=O)Nc1ccccc1.[Na+]
• Canonical SMILES: O[Cr]1OC(=C(N=Nc2c(O1)c(cc(c2)[N+](=O)[O-])S(=O)(=O)[O-])C(=O)Nc1ccccc1)C.[Na+]
• InChI: InChI=1S/C16H14N4O8S.Cr.Na.H2O/c1-9(21)14(16(23)17-10-5-3-2-4-6-10)19-18-12-7-11(20(24)25)8-13(15(12)22)29(26,27)28;;;/h2-8,21-22H,1H3,(H,17,23)(H,26,27,28);;;1H2/q;+3;+1;/p-4
• InChIKey: XEAHZUQHDDJSJW-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxy-4-methyl-9-nitro-5-(phenylcarbamoyl)benzo[d]1,3-dioxa-6,7-diaza-2-chromacyclononane-11-sulfonate
• IUPAC Traditional name: sodium 2-hydroxy-4-methyl-9-nitro-5-(phenylcarbamoyl)benzo[d]1,3-dioxa-6,7-diaza-2-chromacyclononane-11-sulfonate
• Synonyms: Acid Yellow 99

Database IDs

• CAS Number: 10343-58-5
• EC Number: 233-748-3
• MDL Number: MFCD08461053
• PubChem SID: 24852022; 162252702
• PubChem CID: 16211451
• Color Index Number: 13900

CALCULATED PROPERTIES

• Acid pKa: -2.8088632
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): -0.73189974
• LogD (pH = 7.4): -0.7319047
• Log P: -0.6418199
• Molar Refractivity: 104.599 cm^3
• Polarizability: 41.2688 Å^3
• Polar Surface Area: 195.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 450 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 40%
• Empirical Formula (Hill Notation): C16H13CrN4NaO8S

DETAILS

Sigma Aldrich - 201804

Packaging
100 g in glass bottle