potassium 6-amino-4-sulfonaphthalene-2-sulfonate hydrate

• ChemBase ID: 154458
• Molecular Formular: C10H10KNO7S2
• Molecular Mass: 359.4172
• Monoisotopic Mass: 358.95357535
• SMILES: c1cc(cc2c1cc(cc2S(=O)(=O)O)S(=O)(=O)[O-])N.O.[K+]
• Canonical SMILES: Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)O.O.[K+]
• InChI: InChI=1S/C10H9NO6S2.K.H2O/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17;;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);;1H2/q;+1;/p-1
• InChIKey: SHURQDDWGCOLFA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 6-amino-4-sulfonaphthalene-2-sulfonate hydrate
• IUPAC Traditional name: potassium 6-amino-4-sulfonaphthalene-2-sulfonate hydrate
• Synonyms: 2-Naphthylamine-6,8-disulfonic acid monopotassium salt hydrate; 7-Amino-1,3-naphthalenedisulfonic acid monopotassium salt hydrate; AGA; Monopotassium 7-amino-1,3-naphthalenedisulfonate hydrate

Database IDs

• CAS Number: 332360-04-0
• MDL Number: MFCD00287288
• PubChem SID: 162248597
• PubChem CID: 23680481

CALCULATED PROPERTIES

• Acid pKa: -2.815003
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.848411
• LogD (pH = 7.4): -4.248632
• Log P: -1.6005224
• Molar Refractivity: 67.3319 cm^3
• Polarizability: 28.147291 Å^3
• Polar Surface Area: 137.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥98.0% (HPLC)
• Suitability: suitable for fluorescence
• Impurities: ≤8.0% water
• Linear Formula: H2NC10H5(SO3H)SO3K · xH2O