sodium 4-hydroxy-5-[(Z)-[(2-hydroxyphenyl)methylidene]amino]-7-sulfonaphthalene-2-sulfonate hydrate

• ChemBase ID: 295182
• Molecular Formular: C17H14NNaO9S2
• Molecular Mass: 463.41413
• Monoisotopic Mass: 463.00076731
• SMILES: c1ccc(c(c1)/C=N\c1cc(cc2c1c(cc(c2)S(=O)(=O)[O-])O)S(=O)(=O)O)O.[Na+].O
• Canonical SMILES: Oc1ccccc1/C=N\c1cc(cc2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)O.O.[Na+]
• InChI: InChI=1S/C17H13NO8S2.Na.H2O/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);;1H2/q;+1;/p-1/b18-9-
• InChIKey: AAIGDXDVSZJVSW-SNHBZXLGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-hydroxy-5-[(Z)-[(2-hydroxyphenyl)methylidene]amino]-7-sulfonaphthalene-2-sulfonate hydrate
• IUPAC Traditional name: sodium 4-hydroxy-5-[(Z)-[(2-hydroxyphenyl)methylidene]amino]-7-sulfonaphthalene-2-sulfonate hydrate
• Synonyms: 4-Hydroxy-5-(salicylideneamino)-2,7-naphthalenedisulfonic acid monosodium salt; Azomethine-H monosodium salt hydrate; 偶氮甲碱-H 单钠盐水合物

Database IDs

• CAS Number: 206752-32-1
• EC Number: 250-975-3
• MDL Number: MFCD00149588
• Beilstein Number: 4100175
• PubChem SID: 180680713
• PubChem CID: 23679047

CALCULATED PROPERTIES

• Acid pKa: -3.241319
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -2.1608315
• LogD (pH = 7.4): -2.2599452
• Log P: 0.50691074
• Molar Refractivity: 101.9229 cm^3
• Polarizability: 40.349873 Å^3
• Polar Surface Area: 164.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

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

REFERENCES

• Reagent for the colorimetric determination of boron: Analyst, 94, 1135 (1969); Anal. Lett., 8, 559 (1975).