4-amino-5-hydroxynaphthalene-2,7-disulfonic acid

• ChemBase ID: 68996
• Molecular Formular: C10H9NO7S2
• Molecular Mass: 319.31096
• Monoisotopic Mass: 318.98204363
• SMILES: c1c(cc(c2c(cc(cc12)S(=O)(=O)O)O)N)S(=O)(=O)O
• Canonical SMILES: Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
• InChIKey: APRRQJCCBSJQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid
• Synonyms: 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid; H Acid; 4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid monosodium salt hydrate; 1-amino-8-hydroxyNaphthalene-3,6-disulphonic acid

Database IDs

• CAS Number: 90-20-0; 312693-54-2
• MDL Number: MFCD00035728
• PubChem SID: 24877613; 162034726
• PubChem CID: 7009

CALCULATED PROPERTIES

• Acid pKa: -3.7404296
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.532451
• LogD (pH = 7.4): -4.590283
• Log P: -2.228396
• Molar Refractivity: 70.4345 cm^3
• Polarizability: 28.914528 Å^3
• Polar Surface Area: 154.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 85%; 95+%; 98%
• Linear Formula: H2NC10H4(OH)(SO3H)SO3Na · xH2O

DETAILS

Sigma Aldrich - 528765

Packaging
500 g in glass bottle