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

• ChemBase ID: 158052
• Molecular Formular: C10H9NO4S
• Molecular Mass: 239.24776
• Monoisotopic Mass: 239.02522877
• SMILES: c1cc(cc2c1cc(cc2O)S(=O)(=O)O)N
• Canonical SMILES: Nc1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O
• InChI: InChI=1S/C10H9NO4S/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)
• InChIKey: HBZVNWNSRNTWPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-hydroxynaphthalene-2-sulfonic acid
• IUPAC Traditional name: 6-amino-4-hydroxynaphthalene-2-sulfonic acid
• Synonyms: 7-Amino-1-naphthol-3-sulfonic acid; 6-Amino-4-hydroxy-2-naphthalenesulfonic acid; 6-amino-4-hydroxy-2-Naphthalenesulfonic acid; 7-氨基-1-萘酚-3-磺酸; 6-氨基-4-羟基-2-萘磺酸

Database IDs

• CAS Number: 90-51-7
• EC Number: 202-000-8
• MDL Number: MFCD00003973
• Beilstein Number: 1821283
• PubChem SID: 162252188; 24846150
• PubChem CID: 7022

CALCULATED PROPERTIES

• Acid pKa: -2.0681608
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.93374246
• 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

PROPERTIES

Safety Information

• RTECS: QK1295250
• 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% (T); 98%
• Grade: technical
• Empirical Formula (Hill Notation): C10H9NO4S