4-(diazyn-1-ium-1-yl)-3-hydroxynaphthalene-1-sulfonate

• ChemBase ID: 104900
• Molecular Formular: C10H6N2O4S
• Molecular Mass: 250.23064
• Monoisotopic Mass: 250.00482768
• SMILES: Oc1cc(c2ccccc2c1[N+]#N)S(=O)(=O)[O-]
• Canonical SMILES: N#[N+]c1c(O)cc(c2c1cccc2)S(=O)(=O)[O-]
• InChI: InChI=1S/C10H6N2O4S/c11-12-10-7-4-2-1-3-6(7)9(5-8(10)13)17(14,15)16/h1-5H,(H-,13,14,15,16)
• InChIKey: QHIBNGIZPPHJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diazyn-1-ium-1-yl)-3-hydroxynaphthalene-1-sulfonate
• IUPAC Traditional name: 4-(diazyn-1-ium-1-yl)-3-hydroxynaphthalene-1-sulfonate
• Synonyms: 1-Diazo-2-naphthol-4-sulfonic acid; 1-DIAZO-2-NAPHTHOL-4-SULFONIC ACID; 1-重氮-2-萘酚-4-磺酸

Database IDs

• CAS Number: 887-76-3
• EC Number: 212-958-9
• MDL Number: MFCD00012409
• PubChem SID: 162091842; 24853621
• PubChem CID: 101893

CALCULATED PROPERTIES

• Acid pKa: -2.6317544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0636592
• LogD (pH = 7.4): 1.842036
• Log P: 1.6765574
• Molar Refractivity: 79.636 cm^3
• Polarizability: 24.30363 Å^3
• Polar Surface Area: 105.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 160 °C (dec.)(lit.)
• Vapor Pressure: < .001 hPa at 25 °C

Safety Information

• Storage Condition: 0°C, Protect from light
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2925
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 5-11-34; R:10
• Safety Statements: 16-26-36/37/39-45-48; S:9-16-29
• EU Hazard Identification Number: 11
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H314
• GHS Precautionary statements: P210-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 2925 4.1/PG 2

Product Information

• Contains: 7% water
• Empirical Formula (Hill Notation): C10H6N2O4S

DETAILS

MP Biomedicals - 02157611

Crystalline

Sigma Aldrich - 227285

Packaging
100, 500 g in glass bottle
Application
Involved in studies to analyze structure-activity relationships to predict biodegradability of N-heterocycles in wastewater and polluted soil1Reactant used as hydrazinonaphthalene and azonaphthalene thrombopoietin mimics acting as nonpeptidyl promoters of megakaryocytopoiesis2