4-hydroxy-5-[(E)-[(2-hydroxyphenyl)methylidene]amino]naphthalene-2,7-disulfonic acid

• ChemBase ID: 92853
• Molecular Formular: C17H13NO8S2
• Molecular Mass: 423.41702
• Monoisotopic Mass: 423.00825838
• SMILES: N(=C\c1ccccc1O)/c1cc(cc2c1c(cc(c2)S(=O)(=O)O)O)S(=O)(=O)O
• Canonical SMILES: Oc1ccccc1/C=N/c1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C17H13NO8S2/c19-15-4-2-1-3-10(15)9-18-14-7-12(27(21,22)23)5-11-6-13(28(24,25)26)8-16(20)17(11)14/h1-9,19-20H,(H,21,22,23)(H,24,25,26)
• InChIKey: DUCCKQSNXPFEGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5-[(E)-[(2-hydroxyphenyl)methylidene]amino]naphthalene-2,7-disulfonic acid; 4-hydroxy-5-{[(2-hydroxyphenyl)methylidene]amino}naphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 4-hydroxy-5-[(E)-[(2-hydroxyphenyl)methylidene]amino]naphthalene-2,7-disulfonic acid; 4-hydroxy-5-{[(2-hydroxyphenyl)methylidene]amino}naphthalene-2,7-disulfonic acid
• Synonyms: 4-Hydroxy-5-(salicylidene-amino)-2,7-naphthalenedisulfonic Acid; 4-Hydroxy-5-(salicylideneamino)-2,7-naphthalene disulphonic acid; Azomethine-H

Database IDs

• CAS Number: 32266-60-7
• MDL Number: MFCD00066536
• PubChem SID: 162079551
• PubChem CID: 5702781

CALCULATED PROPERTIES

• Acid pKa: -3.241319
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -2.1608315
• LogD (pH = 7.4): -2.2599452
• Log P: 0.50691074
• Molar Refractivity: 103.0446 cm^3
• Polarizability: 40.445713 Å^3
• Polar Surface Area: 161.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ammonium Hydroxide; n-Butanol; Water
• Apperance: Orange Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Apollo Scientific Ltd - OR9650T

A highly sensitive reagent for testing boron

Toronto Research Chemicals - A965000

A highly sensitive reagent for testing boron.

REFERENCES

• Korenman, I.M.: Zh. Analit. Khimii, 2, 153 (1947)
• Capelle, R.: Analyt. Chim. Acta., 24, 555 (1947)
• Capelle, R.: Analyt. Chim. Acta., 25, 59 (1961)