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

• ChemBase ID: 91196
• Molecular Formular: C13H16Cl3N3O2S
• Molecular Mass: 384.70904
• Monoisotopic Mass: 383.00288081
• SMILES: n1cc2c(c(ccc2Cl)S(=O)(=O)N2CCNCC2)cc1.Cl.Cl
• Canonical SMILES: Clc1ccc(c2c1cncc2)S(=O)(=O)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H14ClN3O2S.2ClH/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;2*1H
• InChIKey: SIHZXYKCJZOLBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-5-(piperazine-1-sulfonyl)isoquinoline dihydrochloride
• IUPAC Traditional name: 8-chloro-5-(piperazine-1-sulfonyl)isoquinoline dihydrochloride
• Synonyms: HA-156; 1-(8-Chloroisoquinolin-5-ylsulphonyl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD00269948
• PubChem SID: 162077900
• PubChem CID: 44119680

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

Safety Information

• Storage Warning: Toxic

DETAILS

Apollo Scientific Ltd - OR6751T

Inhinbits calcium-ion dependent myosin phosphorylation by MLC-Kinase & protein kinase C.