N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide dihydrochloride

• ChemBase ID: 154483
• Molecular Formular: C11H14Cl3N3O2S
• Molecular Mass: 358.67176
• Monoisotopic Mass: 356.98723074
• SMILES: c1cc(c2ccncc2c1S(=O)(=O)NCCN)Cl.Cl.Cl
• Canonical SMILES: NCCNS(=O)(=O)c1ccc(c2c1cncc2)Cl.Cl.Cl
• InChI: InChI=1S/C11H12ClN3O2S.2ClH/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10;;/h1-3,5,7,15H,4,6,13H2;2*1H
• InChIKey: JUAVTXYOCISSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide dihydrochloride
• IUPAC Traditional name: C11H12ClN3O2S dihydrochloride
• Synonyms: N-(2-Aminoethyl)-5-chloroisoquinoline-8-sulphonamide dihydrochloride; CKI-7 dihydrochloride

Database IDs

• CAS Number: 1177141-67-1
• MDL Number: MFCD00897689
• PubChem SID: 24724430; 162248622
• PubChem CID: 16078955

CALCULATED PROPERTIES

• Acid pKa: 9.557322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5472498
• LogD (pH = 7.4): -1.3107704
• Log P: -0.10191992
• Molar Refractivity: 70.1605 cm^3
• Polarizability: 29.312641 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >5 mg/mL
• Apperance: white to light tan solid

Safety Information

• Storage Condition: desiccated
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C11H12ClN3O2S · 2HCl

DETAILS

Sigma Aldrich - C0742

Caution
Material is hygroscopic
Biochem/physiol Actions
CKI-7 is a CK1 inhibitor; also inhibits SGK, S6K1 and MSK1. CKI-7 inhibits SGK as potently as CK1. IC50 = 6 μM.