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

• ChemBase ID: 136943
• Molecular Formular: C10H11NO5S
• Molecular Mass: 257.26304
• Monoisotopic Mass: 257.03579346
• SMILES: c1cc2c(cc1N)cc(cc2O)S(=O)(=O)O.O
• Canonical SMILES: Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O.O
• InChI: InChI=1S/C10H9NO4S.H2O/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15;/h1-5,12H,11H2,(H,13,14,15);1H2
• InChIKey: ACNSFTVESQFFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-hydroxynaphthalene-2-sulfonic acid hydrate
• IUPAC Traditional name: 7-amino-4-hydroxynaphthalene-2-sulfonic acid hydrate
• Synonyms: 7-Amino-4-hydroxy-2-naphthalenesulfonic acid monohydrate

Database IDs

• CAS Number: 139123-66-3
• MDL Number: MFCD00149251
• PubChem SID: 162231210
• PubChem CID: 45051793

CALCULATED PROPERTIES

• Acid pKa: -2.0446155
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.86451143
• LogD (pH = 7.4): -1.3668623
• Log P: 0.7885375
• Molar Refractivity: 59.812 cm^3
• Polarizability: 24.16274 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2585
• German water hazard class: 3
• 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: 97%
• Linear Formula: H2NC10H5(OH)SO3H·H2O