N-(2-aminoethyl)isoquinoline-8-sulfonamide

• ChemBase ID: 160124
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: c1cc(c2c(c1)ccnc2)S(=O)(=O)NCCN
• Canonical SMILES: NCCNS(=O)(=O)c1cccc2c1cncc2
• InChI: InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-4-6-13-8-10(9)11/h1-4,6,8,14H,5,7,12H2
• InChIKey: QPNMAJFDZKCKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)isoquinoline-8-sulfonamide
• IUPAC Traditional name: N-(2-aminoethyl)isoquinoline-8-sulfonamide
• Synonyms: Isoquinoline-5-sulfonic Acid N-(2-Aminoethyl)amide; N-(2-Aminoethyl)-5-isoquinolinesulfonic Acid Amide; N-(2-Aminoethyl)-5-isoquinolinesulfonamide

Database IDs

• CAS Number: 84468-17-7
• PubChem SID: 162254259
• PubChem CID: 14820604

CALCULATED PROPERTIES

• Acid pKa: 9.9651
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.157334
• LogD (pH = 7.4): -1.9358494
• Log P: -0.56870276
• Molar Refractivity: 65.3557 cm^3
• Polarizability: 27.421686 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol (Sparingly)
• Apperance: Yellow Solid
• Melting Point: 147-150°C

DETAILS

Toronto Research Chemicals - A608995

The free base of H-9.

REFERENCES

• Hidaka, H., et al.: J. of Biol. Chem., 260, 5, 2922 (1985)