N-(4-aminobutyl)naphthalene-2-sulfonamide hydrochloride

• ChemBase ID: 73940
• Molecular Formular: C14H19ClN2O2S
• Molecular Mass: 314.83086
• Monoisotopic Mass: 314.08557654
• SMILES: S(=O)(=O)(c1ccc2c(c1)cccc2)NCCCCN.Cl
• Canonical SMILES: NCCCCNS(=O)(=O)c1ccc2c(c1)cccc2.Cl
• InChI: InChI=1S/C14H18N2O2S.ClH/c15-9-3-4-10-16-19(17,18)14-8-7-12-5-1-2-6-13(12)11-14;/h1-2,5-8,11,16H,3-4,9-10,15H2;1H
• InChIKey: WYFVKUWCEVMLOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminobutyl)naphthalene-2-sulfonamide hydrochloride
• IUPAC Traditional name: N-(4-aminobutyl)naphthalene-2-sulfonamide hydrochloride
• Synonyms: N-(4-Aminobutyl)-2-naphthalenesulfonamide Monohydrochloride; N-(4-Aminobutyl)-2-naphthalenesulfonamide Hydrochloride; N-(4-Aminobutyl)-2-naphthalenesulfonamide hydrochloride; W-12; N-(4-AMINOBUTYL)-2-NAPHTHALENESULFONAMIDE; N-(4-Aminobutyl)-2-naphthalenesulphonamide hydrochloride; N-(4-氨基丁基)-2-萘磺酰胺 盐酸盐

Database IDs

• CAS Number: 89108-46-3
• MDL Number: MFCD00058052
• PubChem SID: 24890726; 162038859
• PubChem CID: 9839864

CALCULATED PROPERTIES

• Acid pKa: 10.300089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.440691
• LogD (pH = 7.4): -0.79196763
• Log P: 1.1266316
• Molar Refractivity: 77.0226 cm^3
• Polarizability: 32.00974 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; H2O: soluble (Stock solutions of approx. 5 mM are suggested. Stocks should be stable for at least 6 months when stored at 4 °C); Water
• Apperance: White Solid; yellow tan powder
• Melting Point: 181-182°C

Safety Information

• Storage Condition: 0°C; -20°C Freezer
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard, for drug analysis
• Empirical Formula (Hill Notation): C14H18N2O2S · HCl

DETAILS

MP Biomedicals - 02159691

Hydrochloride
A calmodulin antagonist.

Apollo Scientific Ltd - OR0300T

Binds to calmodulin and inhibits calcium-ion-calmodulin-regulated activities, including phosphodiesterase activation and myosin light chain kinase.

Sigma Aldrich - A3168

Biochem/physiol Actions
A calmodulin antagonist; inhibits Ca2+/calmodulin activated phosphodiesterase and myosin light chain kinase.

Toronto Research Chemicals - A603000

Calmodulin antagonist that binds to calmodulin and inhibits calcium-ion-calmodulin- regulated activities, including phosphodiesterase activation and myosin light chain kinase.

REFERENCES

• Hidaka, et al., Proc. Nat. Acad. Sci. (USA) , 78 : 4354, (1981).
• Hidaka, H., et al.: Protein, Nuc. Acid and Enzyme, 26, 977 (1981)