sodium 5-amino-4-hydroxy-7-sulfonaphthalene-2-sulfonate hydrate

• ChemBase ID: 295744
• Molecular Formular: C10H10NNaO8S2
• Molecular Mass: 359.30807
• Monoisotopic Mass: 358.97455257
• SMILES: [Na+].c1(cc2c(c(c1)O)c(cc(c2)S(=O)(=O)O)N)S(=O)(=O)[O-].O
• Canonical SMILES: Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)O.O.[Na+]
• InChI: InChI=1S/C10H9NO7S2.Na.H2O/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;;/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);;1H2/q;+1;/p-1
• InChIKey: YYIGOAMEITZADH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-amino-4-hydroxy-7-sulfonaphthalene-2-sulfonate hydrate
• IUPAC Traditional name: sodium 5-amino-4-hydroxy-7-sulfonaphthalene-2-sulfonate hydrate
• Synonyms: 8-Amino-1-naphthol-3,6-disulfonic acid monosodium salt hydrate; H acid monosodium salt hydrate; 4-Amino-5-hydroxynaphthalene-2,7-disulfonic acid monosodium salt hydrate; 4-氨基-5-萘酚-2,7-二磺酸单钠盐

Database IDs

• CAS Number: 343321-59-5
• EC Number: 226-736-4
• MDL Number: MFCD00150460
• PubChem SID: 180681275
• PubChem CID: 23687709

CALCULATED PROPERTIES

• Acid pKa: -3.7404296
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -4.532451
• LogD (pH = 7.4): -4.590283
• Log P: -2.228396
• Molar Refractivity: 69.3128 cm^3
• Polarizability: 28.816545 Å^3
• Polar Surface Area: 157.82 Å^2
• Rotatable Bonds: 2
• 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

Product Information

• Purity: 94%