4-amino-5-hydroxynaphthalene-1-sulfonic acid

• ChemBase ID: 138979
• Molecular Formular: C10H9NO4S
• Molecular Mass: 239.24776
• Monoisotopic Mass: 239.02522877
• SMILES: c1cc2c(ccc(c2c(c1)O)N)S(=O)(=O)O
• Canonical SMILES: Nc1ccc(c2c1c(O)ccc2)S(=O)(=O)O
• InChI: InChI=1S/C10H9NO4S/c11-7-4-5-9(16(13,14)15)6-2-1-3-8(12)10(6)7/h1-5,12H,11H2,(H,13,14,15)
• InChIKey: LRDIEHDJWYRVPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-hydroxynaphthalene-1-sulfonic acid
• IUPAC Traditional name: 4-amino-5-hydroxynaphthalene-1-sulfonic acid
• Synonyms: 4-Amino-5-hydroxy-1-naphthalenesulfonic acid; 4-氨基-5-羟基-1-萘磺酸

Database IDs

• CAS Number: 83-64-7
• EC Number: 201-491-6
• MDL Number: MFCD00003992
• PubChem SID: 162233230
• PubChem CID: 6752

CALCULATED PROPERTIES

• Acid pKa: -2.9819968
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.334816
• LogD (pH = 7.4): -1.3679653
• Log P: 0.78672767
• Molar Refractivity: 59.812 cm^3
• Polarizability: 24.168821 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: QK1295000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2583
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• 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 2583 8/PG 2

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: H2NC10H5(OH)SO3H