disodium 3-hydroxy-4-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 110759
• Molecular Formular: C16H9N3Na2O9S2
• Molecular Mass: 497.3669
• Monoisotopic Mass: 496.95755945
• SMILES: [Na+].[Na+].Oc1c(/N=N/c2ccc(cc2)[N+](=O)[O-])c2c(cc(cc2)S(=O)(=O)[O-])cc1S(=O)(=O)[O-]
• Canonical SMILES: Oc1c(/N=N/c2ccc(cc2)[N+](=O)[O-])c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C16H11N3O9S2.2Na/c20-16-14(30(26,27)28)8-9-7-12(29(23,24)25)5-6-13(9)15(16)18-17-10-1-3-11(4-2-10)19(21)22;;/h1-8,20H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
• InChIKey: YTTDMCWAOBZSJR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-hydroxy-4-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: dipotassium 3-hydroxy-4-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonate; disodium 3-hydroxy-4-[2-(4-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: β-NAPHTHOL VIOLET; beta-Naphthol Violet; β-萘酚紫

Database IDs

• CAS Number: 7143-21-7
• EC Number: 230-443-7
• MDL Number: MFCD00021457
• PubChem SID: 162095985
• PubChem CID: 5748564

CALCULATED PROPERTIES

• Acid pKa: -3.145297
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): -0.73601884
• LogD (pH = 7.4): -0.7415755
• Log P: -0.3671224
• Molar Refractivity: 104.1302 cm^3
• Polarizability: 40.754787 Å^3
• Polar Surface Area: 202.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A