2-[5-(dimethylamino)naphthalene-1-sulfonamido]butanoic acid; piperidine

• ChemBase ID: 130938
• Molecular Formular: C21H31N3O4S
• Molecular Mass: 421.55354
• Monoisotopic Mass: 421.20352749
• SMILES: CCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C.C1CCNCC1
• Canonical SMILES: C1CCCNC1.CCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C16H20N2O4S.C5H11N/c1-4-13(16(19)20)17-23(21,22)15-10-6-7-11-12(15)8-5-9-14(11)18(2)3;1-2-4-6-5-3-1/h5-10,13,17H,4H2,1-3H3,(H,19,20);6H,1-5H2
• InChIKey: OHJSADPAHLBZEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]butanoic acid; piperidine
• IUPAC Traditional name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]butanoic acid; piperidine
• Synonyms: Dansyl-DL-α-amino-n-butyric acid piperidinium salt

Database IDs

• CAS Number: 102783-63-1
• PubChem SID: 162225216
• PubChem CID: 71308360

CALCULATED PROPERTIES

• Acid pKa: 3.3424249
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.33236367
• LogD (pH = 7.4): -0.9338589
• Log P: 1.0655849
• Molar Refractivity: 89.0939 cm^3
• Polarizability: 35.808846 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C