5-(dimethylamino)naphthalene-1-sulfonic acid hydrate

• ChemBase ID: 102419
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: O.CN(C)c1cccc2c1cccc2S(=O)(=O)O
• Canonical SMILES: CN(c1cccc2c1cccc2S(=O)(=O)O)C.O
• InChI: InChI=1S/C12H13NO3S.H2O/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16;/h3-8H,1-2H3,(H,14,15,16);1H2
• InChIKey: USWNUPFIMWECBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)naphthalene-1-sulfonic acid hydrate
• IUPAC Traditional name: 5-(dimethylamino)naphthalene-1-sulfonic acid hydrate
• Synonyms: Dansyl Acid; 5-DIMETHYLAMINO-1-NAPHTHALENESULFONIC ACID; DNS; 5-(Dimethylamino)-1-naphthalenesulfonic acid hydrate; 5-(二甲氨基)-1-萘磺酸 水合物

Database IDs

• CAS Number: 4272-77-9
• EC Number: 224-268-5
• MDL Number: MFCD00149264
• PubChem SID: 24851645; 162088186
• PubChem CID: 2735013

CALCULATED PROPERTIES

• Acid pKa: -1.850434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57638913
• LogD (pH = 7.4): -0.09824749
• Log P: 1.2067918
• Molar Refractivity: 67.5593 cm^3
• Polarizability: 27.222775 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥99%
• Linear Formula: (CH3)2NC10H6SO3H·xH2O

DETAILS

MP Biomedicals - 02101600

Flourescence standard

REFERENCES

• Anal. Chem., 42: 130 (1970).