6-amino-4-hydroxynaphthalene-2-sulfonic acid hydrate

• ChemBase ID: 151401
• Molecular Formular: C10H11NO5S
• Molecular Mass: 257.26304
• Monoisotopic Mass: 257.03579346
• SMILES: c1cc(cc2c1cc(cc2O)S(=O)(=O)O)N.O
• Canonical SMILES: Nc1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O.O
• InChI: InChI=1S/C10H9NO4S.H2O/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7;/h1-5,12H,11H2,(H,13,14,15);1H2
• InChIKey: UDDZFUCCXGYYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-hydroxynaphthalene-2-sulfonic acid hydrate
• IUPAC Traditional name: 6-amino-4-hydroxynaphthalene-2-sulfonic acid hydrate
• Synonyms: 6-Amino-4-hydroxy-2-naphthalenesulfonic acid monohydrate; 6-氨基-4-羟基-2-萘磺酸 一水合物

Database IDs

• CAS Number: 139123-65-2
• EC Number: 202-000-8
• MDL Number: MFCD00149252
• PubChem SID: 24857487; 162245555
• PubChem CID: 16211852

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.3833123
• Log P: 0.7883149
• Molar Refractivity: 59.812 cm^3
• Polarizability: 24.162806 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: -2.0681608
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.93374246

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2585
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• 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 2585 8/PG 3

Product Information

• Purity: 90%
• Linear Formula: H2NC10H5(OH)SO3H · H2O

DETAILS

Sigma Aldrich - 290793

Packaging
5, 250 g in glass bottle