N-(2-aminoethyl)isoquinoline-5-sulfonamide

• ChemBase ID: 160125
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: c1ccc2c(c1S(=O)(=O)NCCN)ccnc2
• Canonical SMILES: NCCNS(=O)(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2
• InChIKey: DCVZSHVZGVWQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)isoquinoline-5-sulfonamide
• IUPAC Traditional name: N-(2-aminoethyl)isoquinoline-5-sulfonamide
• Synonyms: H-9; N-(2-Aminoethyl)-5-isoquinolinesulfonamide DihydrochlorideDISCONTINUED See A609001

Database IDs

• CAS Number: 116700-36-8
• PubChem SID: 162254260
• PubChem CID: 3544

CALCULATED PROPERTIES

• Acid pKa: 10.0892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.160425
• LogD (pH = 7.4): -1.9382693
• Log P: -0.512082
• Molar Refractivity: 65.3557 cm^3
• Polarizability: 27.421032 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Crystalline Solid
• Melting Point: 250-255°C dec.

DETAILS

Toronto Research Chemicals - A609000

A potent competitive inhibitor of protein kinase C, cGMP-, and cAMP-dependent protein kinase with respect to ATP.

REFERENCES

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