tetrasodium 4,5-dihydroxy-3-[(E)-2-(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 295927
• Molecular Formular: C20H10N2Na4O15S4
• Molecular Mass: 738.51688
• Monoisotopic Mass: 737.85547875
• SMILES: c1c2cc(cc(c2c(cc1S(=O)(=O)[O-])/N=N/c1c(cc2cc(cc(c2c1O)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: Oc1cc(cc2c1c(/N=N/c1c(O)c3c(O)cc(cc3cc1S(=O)(=O)[O-])S(=O)(=O)[O-])cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H14N2O15S4.4Na/c23-14-6-11(39(29,30)31)2-8-1-10(38(26,27)28)5-13(17(8)14)21-22-19-16(41(35,36)37)4-9-3-12(40(32,33)34)7-15(24)18(9)20(19)25;;;;/h1-7,23-25H,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;/q;4*+1/p-4/b22-21+
• InChIKey: BYOASQSUNKYWNG-LUAAAXEOSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 4,5-dihydroxy-3-[(E)-2-(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: tetrasodium 4,5-dihydroxy-3-[(E)-2-(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: Beryllon II; 铍试剂 II

Database IDs

• CAS Number: 51550-25-5
• EC Number: 257-273-6
• MDL Number: MFCD00046409
• PubChem SID: 180681458
• PubChem CID: 9576219

CALCULATED PROPERTIES

• Acid pKa: -3.7654166
• H Acceptors: 17
• H Donor: 3
• LogD (pH = 5.5): -7.3433185
• LogD (pH = 7.4): -7.8426027
• Log P: -6.6137214
• Molar Refractivity: 137.2233 cm^3
• Polarizability: 56.810246 Å^3
• Polar Surface Area: 314.21 Å^2
• Rotatable Bonds: 6
• 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: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

REFERENCES

• Reagent for Be.