5-(piperazine-1-sulfonyl)isoquinoline hydrochloride

• ChemBase ID: 131784
• Molecular Formular: C13H16ClN3O2S
• Molecular Mass: 313.80304
• Monoisotopic Mass: 313.06517545
• SMILES: c1cc2cnccc2c(c1)S(=O)(=O)N1CCNCC1.Cl
• Canonical SMILES: O=S(=O)(c1cccc2c1ccnc2)N1CCNCC1.Cl
• InChI: InChI=1S/C13H15N3O2S.ClH/c17-19(18,16-8-6-14-7-9-16)13-3-1-2-11-10-15-5-4-12(11)13;/h1-5,10,14H,6-9H2;1H
• InChIKey: MBZNIYPWRIDBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazine-1-sulfonyl)isoquinoline hydrochloride
• IUPAC Traditional name: 5-(piperazine-1-sulfonyl)isoquinoline hydrochloride
• Synonyms: 1-(5-Isoquinolinesulfonyl)piperazine hydrochloride; HA-100; 1-(5-Isoquinolinylsulfonyl)piperazine MonoHydrochloride; HA-100 Hydrochloride; 1-(5-Isoquinolinesulfonyl)piperazine Hydrochloride

Database IDs

• CAS Number: 141543-63-7; 84468-24-6
• MDL Number: MFCD00132901
• PubChem SID: 24278487; 162226061
• PubChem CID: 9839820

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4023747
• LogD (pH = 7.4): 0.06387309
• Log P: 0.2625047
• Molar Refractivity: 73.058 cm^3
• Polarizability: 30.375748 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Warm Water
• Apperance: Pale Yellow Solid
• Melting Point: >240°C (dec.)

Safety Information

• Storage Condition: Refrigerator
• RTECS: TM0862600
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... MYLK(4638), MYLK2(85366)

DETAILS

Sigma Aldrich - I1392

Analysis Note
Actual content given on the label
Biochem/physiol Actions
Inhibitor of PKA, PKC and myosin light chain kinase.
Quality
HCl content may vary.

Toronto Research Chemicals - I891000

Exhibited potent inhibition toward protein kinase C and cyclic nucleotide dependent protein kinases.

REFERENCES

• Hidaka, H., et al.: Mol. Pharmacology, 32, 7 (1987)