8-chloro-5-(piperazine-1-sulfonyl)isoquinoline

• ChemBase ID: 104027
• Molecular Formular: C13H14ClN3O2S
• Molecular Mass: 311.78716
• Monoisotopic Mass: 311.04952538
• SMILES: Clc1ccc(c2ccncc12)S(=O)(=O)N1CCNCC1
• Canonical SMILES: Clc1ccc(c2c1cncc2)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C13H14ClN3O2S/c14-12-1-2-13(10-3-4-16-9-11(10)12)20(18,19)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
• InChIKey: DIVCZQBJKQHGPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-5-(piperazine-1-sulfonyl)isoquinoline
• IUPAC Traditional name: 8-chloro-5-(piperazine-1-sulfonyl)isoquinoline
• Synonyms: 8-Chloro-5-(1-piperazinylsulfonyl)isoquinoline Hydrochloride; 1-(8-Chloro-5-isoquinolinesulfonyl)piperazine Dihydrochloride; HA-156; 1-(8-CHLORO-5-ISOQUINOLINE-SULFONYL)PIPERAZINE

Database IDs

• CAS Number: 355115-40-1
• PubChem SID: 162105858
• PubChem CID: 3653475

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79578084
• LogD (pH = 7.4): 0.66795003
• Log P: 0.8665494
• Molar Refractivity: 77.8628 cm^3
• Polarizability: 32.266644 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Crystalline Solid
• Melting Point: >240°C dec.

Safety Information

• Storage Condition: -20°C; -20°C Freezer

Product Information

• Purity: >97%

DETAILS

MP Biomedicals - 02154176

(HA-156) Crystalline Purity: >97% A Protein Kinase C inhibitor.

Toronto Research Chemicals - C367500

Inhibits both Ca2+ dependent myosin phosphorylation by MLC-Kinase and protein kinase C.

REFERENCES

• Hidaka, H., et al.: Molecular Pharm., 32, 7 (1987)