6-(dimethylamino)-4-hydroxynaphthalene-2-sulfonic acid

• ChemBase ID: 137286
• Molecular Formular: C12H13NO4S
• Molecular Mass: 267.30092
• Monoisotopic Mass: 267.0565289
• SMILES: CN(C)c1ccc2cc(cc(c2c1)O)S(=O)(=O)O
• Canonical SMILES: CN(c1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O)C
• InChI: InChI=1S/C12H13NO4S/c1-13(2)9-4-3-8-5-10(18(15,16)17)7-12(14)11(8)6-9/h3-7,14H,1-2H3,(H,15,16,17)
• InChIKey: LRPIENHBUQIGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)-4-hydroxynaphthalene-2-sulfonic acid
• IUPAC Traditional name: 6-(dimethylamino)-4-hydroxynaphthalene-2-sulfonic acid
• Synonyms: 6-Dimethylamino-4-hydroxy-2-naphthalenesulfonic acid; 6-二甲氨基-4-羟基-2-萘磺酸

Database IDs

• CAS Number: 6259-50-3
• EC Number: 228-404-4
• MDL Number: MFCD00003972
• PubChem SID: 162231550; 24849956
• PubChem CID: 80417

CALCULATED PROPERTIES

• Acid pKa: -1.8507012
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12568538
• LogD (pH = 7.4): -0.440088
• Log P: 0.9031254
• Molar Refractivity: 69.5402 cm^3
• Polarizability: 27.834085 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251-252 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• 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 3261 8/PG 2

Product Information

• Grade: technical grade
• Linear Formula: (CH3)2NC10H5(OH)SO3H