1-[2-(isoquinoline-5-sulfonamido)ethyl]guanidine dihydrochloride

• ChemBase ID: 105149
• Molecular Formular: C12H17Cl2N5O2S
• Molecular Mass: 366.26668
• Monoisotopic Mass: 365.04800117
• SMILES: Cl.Cl.NC(=N)NCCNS(=O)(=O)c1cccc2cnccc12
• Canonical SMILES: NC(=N)NCCNS(=O)(=O)c1cccc2c1ccnc2.Cl.Cl
• InChI: InChI=1S/C12H15N5O2S.2ClH/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11;;/h1-5,8,17H,6-7H2,(H4,13,14,16);2*1H
• InChIKey: PMTUBVLLVFJRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(isoquinoline-5-sulfonamido)ethyl]guanidine dihydrochloride
• IUPAC Traditional name: 1-[2-(isoquinoline-5-sulfonamido)ethyl]guanidine dihydrochloride
• Synonyms: HA-1004; N-(2-GUANIDINOETHYL)-5-ISOQUINOLINESULFONAMIDE HYDROCHLORIDE

Database IDs

• CAS Number: 91742-10-8
• PubChem SID: 162093645
• PubChem CID: 16760499

CALCULATED PROPERTIES

• Acid pKa: 10.048164
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.972689
• LogD (pH = 7.4): -2.8494208
• Log P: -0.9000623
• Molar Refractivity: 86.0703 cm^3
• Polarizability: 30.744589 Å^3
• Polar Surface Area: 120.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: NX4897750

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02158926

Hydrochloride
Purity: 98%
Inhibitor of PKA and PKG specifically over PKC and MLCK. Combined with H7 as a probe for PKC-specific effects.

REFERENCES

• Hidaka, H., et al., Biochemistry , 23 : 5036, (1984).
• Spangler, R., et al., Proc. Natl. Acad. Sci. USA, 86 : 7017, (1989).