N,N-dimethyl-5-(piperazine-1-sulfonyl)naphthalen-1-amine

• ChemBase ID: 157277
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)N1CCNCC1
• Canonical SMILES: CN(c1cccc2c1cccc2S(=O)(=O)N1CCNCC1)C
• InChI: InChI=1S/C16H21N3O2S/c1-18(2)15-7-3-6-14-13(15)5-4-8-16(14)22(20,21)19-11-9-17-10-12-19/h3-8,17H,9-12H2,1-2H3
• InChIKey: NRTFFCBHBQNURK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-(piperazine-1-sulfonyl)naphthalen-1-amine
• IUPAC Traditional name: N,N-dimethyl-5-(piperazine-1-sulfonyl)naphthalen-1-amine
• Synonyms: 1-[5-(Dimethylamino)naphthalene-1-sulfonyl]piperazine; 1-Dansylpiperazine; 1-[5-(二甲氨基)萘-1-磺酰基]哌嗪; 1-丹磺酰基哌嗪

Database IDs

• CAS Number: 86516-36-1
• MDL Number: MFCD06411705
• PubChem SID: 162251414; 24864532
• PubChem CID: 11738697

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12788326
• LogD (pH = 7.4): 1.3889004
• Log P: 1.588221
• Molar Refractivity: 89.6435 cm^3
• Polarizability: 36.09639 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-135 °C
• Fluorescence: λex 340 nm; λem 523 nm in methanol

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (HPLC)
• Grade: for HPLC derivatization
• Empirical Formula (Hill Notation): C16H21N3O2S

DETAILS

Sigma Aldrich - 39367

Other Notes
Reagent for the fluorimetric determination of fatty acids in body fluids1; fatty acids determination by pre-column derivatization2