2-[5-(dimethylamino)naphthalene-1-sulfonamido]acetic acid

• ChemBase ID: 133867
• Molecular Formular: C14H16N2O4S
• Molecular Mass: 308.35284
• Monoisotopic Mass: 308.083078
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C14H16N2O4S/c1-16(2)12-7-3-6-11-10(12)5-4-8-13(11)21(19,20)15-9-14(17)18/h3-8,15H,9H2,1-2H3,(H,17,18)
• InChIKey: QHFXORCWAQTTGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]acetic acid
• IUPAC Traditional name: 5-(dimethylamino)naphthalene-1-sulfonamidoacetic acid
• Synonyms: Dansylglycine

Database IDs

• CAS Number: 1091-85-6
• EC Number: 214-129-7
• MDL Number: MFCD00037734
• PubChem SID: 24893302; 162228144
• PubChem CID: 70666

CALCULATED PROPERTIES

• Acid pKa: 3.2374017
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.85392594
• LogD (pH = 7.4): -2.0484252
• Log P: -0.10676257
• Molar Refractivity: 80.076 cm^3
• Polarizability: 32.13276 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C