N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide dihydrochloride

• ChemBase ID: 133460
• Molecular Formular: C12H17Cl2N3O2S
• Molecular Mass: 338.25328
• Monoisotopic Mass: 337.04185316
• SMILES: CNCCNS(=O)(=O)c1cccc2c1ccnc2.Cl.Cl
• Canonical SMILES: CNCCNS(=O)(=O)c1cccc2c1ccnc2.Cl.Cl
• InChI: InChI=1S/C12H15N3O2S.2ClH/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12;;/h2-6,9,13,15H,7-8H2,1H3;2*1H
• InChIKey: RJJLZYZEVNCZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide dihydrochloride
• IUPAC Traditional name: protein kinase inhibitor H-8 dihydrochloride
• Synonyms: N-[2-(Methylamino)ethyl]-5-isoquinolinesulfonamide hydrochloride; H-8 dihydrochloride

Database IDs

• CAS Number: 113276-94-1
• MDL Number: MFCD00036962
• PubChem SID: 162227737; 24278039
• PubChem CID: 150584

CALCULATED PROPERTIES

• Acid pKa: 10.072229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8287084
• LogD (pH = 7.4): -1.3512827
• Log P: -0.10264419
• Molar Refractivity: 70.1303 cm^3
• Polarizability: 29.263464 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Pharmacology Properties

• Gene Information: human ... CALCRL(10203), PRKAR1A(5573), PRKAR1AP(5574), PRKAR1B(5575), PRKAR2A(5576), PRKAR2B(5577)rat ... Calcrl(25029)

Product Information

• Purity: >98% (HPLC)

DETAILS

Sigma Aldrich - M9656

Biochem/physiol Actions
cAMP and cGMP-dependent protein kinase inhibitor.