11-[5-(dimethylamino)naphthalene-1-sulfonamido]undecanoic acid

• ChemBase ID: 155987
• Molecular Formular: C23H34N2O4S
• Molecular Mass: 434.59206
• Monoisotopic Mass: 434.22392858
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)
• InChIKey: CEPGVMDMVJGHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[5-(dimethylamino)naphthalene-1-sulfonamido]undecanoic acid
• IUPAC Traditional name: 11-[5-(dimethylamino)naphthalene-1-sulfonamido]undecanoic acid
• Synonyms: 11-[5-(Dimethylamino)-1-naphthalenesulfonylamino]undecanoic acid; 11-(Dansylamino)undecanoic acid; DAUDA

Database IDs

• CAS Number: 73025-02-2
• MDL Number: MFCD00467271
• Beilstein Number: 8946533
• PubChem SID: 24864446; 162250125
• PubChem CID: 122016

CALCULATED PROPERTIES

• Acid pKa: 5.1207952
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3065786
• LogD (pH = 7.4): 2.6002195
• Log P: 4.537862
• Molar Refractivity: 121.7374 cm^3
• Polarizability: 48.69466 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; methanol: soluble
• Fluorescence: λex 335 nm; λem 516 nm in methanol

Safety Information

• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C23H34N2O4S

DETAILS

Sigma Aldrich - 39235

Other Notes
HPLC determination of fatty acid binding proteins in rat liver with fluorescence detection1
Packaging
100 mg in glass bottle