5-[(2-methylpiperazin-1-yl)sulfonyl]isoquinoline dihydrochloride

• ChemBase ID: 105158
• Molecular Formular: C14H19Cl2N3O2S
• Molecular Mass: 364.29056
• Monoisotopic Mass: 363.05750322
• SMILES: Cl.Cl.CC1CNCCN1S(=O)(=O)c1cccc2cnccc12
• Canonical SMILES: CC1CNCCN1S(=O)(=O)c1cccc2c1ccnc2.Cl.Cl
• InChI: InChI=1S/C14H17N3O2S.2ClH/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14;;/h2-6,10-11,16H,7-9H2,1H3;2*1H
• InChIKey: OARGPFMFRLLKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methylpiperazin-1-yl)sulfonyl]isoquinoline dihydrochloride
• IUPAC Traditional name: 5-(2-methylpiperazin-1-ylsulfonyl)isoquinoline dihydrochloride
• Synonyms: H-7; 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE DIHYDROCHLORIDE; 1-(5-Isoquinolinylsulfonyl)-2-methylpiperazine dihydrochloride; Isoquinoline-5-sulfonic 2-methyl-1-piperazide dihydrochloride; H-7 dihydrochloride; 1-(5-Isoquinolinylsulfonyl)-2-methyl-piperazine Dihydrochloride; 5-[(2-Methyl-1-piperazinyl)sulfonyl]isoquinoline Hydrochloride; H 7 Dihydrochloride

Database IDs

• CAS Number: 108930-17-2
• MDL Number: MFCD00036961
• Beilstein Number: 5840763
• PubChem SID: 162093315; 24278496
• PubChem CID: 73332

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1424506
• LogD (pH = 7.4): 0.4125741
• Log P: 0.6790797
• Molar Refractivity: 77.4768 cm^3
• Polarizability: 32.218266 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; H2O: soluble20 mg/mL; Water
• Apperance: White to Off-White Solid
• Melting Point: 219-222°C

Safety Information

• Storage Condition: 0°C, Protect from light; -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

Pharmacology Properties

• Gene Information: human ... PRKCA(5578), PRKCB(5579), PRKCD(5580), PRKCE(5581), PRKCG(5582), PRKCH(5583), PRKCI(5584)

Product Information

• Purity: ≥98% (HPLC); 99%

DETAILS

MP Biomedicals - 02158940

Dihydrochloride
Purity: 99%
Inhibitor of PKA, PKG, MLCK, and protein kinase C.

Sigma Aldrich - I7016

Biochem/physiol Actions
Inhibitor of cyclic nucleotide dependent protein kinase (PKA) and protein kinase C.
Caution
Light sensitive

Toronto Research Chemicals - I885000

A selective inhibitor of protein kinase C or cyclic-nucleotide-dependent protein kinases.

REFERENCES

• Hidaka, H., et al., Biochemistry , 23 : 5036 (1984).
• Hidaka, H. and Kawamoto, S.: Biochem. and Biophys. Res. Comm., 125, 1, 258 (1984)