4-[5-(dimethylamino)naphthalene-1-sulfonamido]butanoic acid; cyclohexanamine

• ChemBase ID: 131113
• Molecular Formular: C22H33N3O4S
• Molecular Mass: 435.58012
• Monoisotopic Mass: 435.21917755
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCC(=O)O.C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.OC(=O)CCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C16H20N2O4S.C6H13N/c1-18(2)14-8-3-7-13-12(14)6-4-9-15(13)23(21,22)17-11-5-10-16(19)20;7-6-4-2-1-3-5-6/h3-4,6-9,17H,5,10-11H2,1-2H3,(H,19,20);6H,1-5,7H2
• InChIKey: AEYRCAMGXZZOLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(dimethylamino)naphthalene-1-sulfonamido]butanoic acid; cyclohexanamine
• IUPAC Traditional name: 4-[5-(dimethylamino)naphthalene-1-sulfonamido]butanoic acid; cyclohexylamine
• Synonyms: Dansyl-γ-amino-n-butyric acid cyclohexylammonium salt

Database IDs

• CAS Number: 84560-02-1
• EC Number: 283-189-4
• MDL Number: MFCD00038926
• PubChem SID: 24894190; 162225391
• PubChem CID: 16219280

CALCULATED PROPERTIES

• Acid pKa: 3.693046
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.11167991
• LogD (pH = 7.4): -1.3767762
• Log P: 0.7558887
• Molar Refractivity: 89.5304 cm^3
• Polarizability: 35.80892 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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