disodium 3-[2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]-5-hydroxy-4-oxo-3,4-dihydronaphthalene-2,7-disulfonate

• ChemBase ID: 104535
• Molecular Formular: C16H9ClN2Na2O9S2
• Molecular Mass: 518.8132
• Monoisotopic Mass: 517.92333812
• SMILES: [Na+].[Na+].Oc1ccc(Cl)cc1N/N=C\1/C(=O)c2c(O)cc(cc2C=C1S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)N/N=C\1/C(=O)c2c(O)cc(cc2C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]
• InChI: InChI=1S/C16H11ClN2O9S2.2Na/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22;;/h1-6,18,20-21H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
• InChIKey: RAIRBURLMTXYPH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-[2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]-5-hydroxy-4-oxo-3,4-dihydronaphthalene-2,7-disulfonate
• IUPAC Traditional name: dipotassium 3-[2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]-5-hydroxy-4-oxonaphthalene-2,7-disulfonate
• Synonyms: PLASMOCORINTH B

Database IDs

• CAS Number: 1058-92-0
• EC Number: 213-894-4
• PubChem SID: 162091651
• PubChem CID: 6505555

CALCULATED PROPERTIES

• Acid pKa: -3.3162982
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): -1.6382598
• LogD (pH = 7.4): -1.6596895
• Log P: -0.5845834
• Molar Refractivity: 105.6574 cm^3
• Polarizability: 40.779278 Å^3
• Polar Surface Area: 196.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: Dye Content ~75%

DETAILS

MP Biomedicals - 05216870

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156281

C.I. 16680
(3-[5-Chloro-2-hydroxy-
phenylazo]-2,7-naphthalenedisulfonic acid; Eriochrome Blue SE; Mordant Blue 13)
Disodium Salt
Dye content: ~75%
Reagent for Ca^2+ and Mg^2+ determination.