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1177141-67-1 molecular structure
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N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide dihydrochloride

ChemBase ID: 154483
Molecular Formular: C11H14Cl3N3O2S
Molecular Mass: 358.67176
Monoisotopic Mass: 356.98723074
SMILES and InChIs

SMILES:
c1cc(c2ccncc2c1S(=O)(=O)NCCN)Cl.Cl.Cl
Canonical SMILES:
NCCNS(=O)(=O)c1ccc(c2c1cncc2)Cl.Cl.Cl
InChI:
InChI=1S/C11H12ClN3O2S.2ClH/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10;;/h1-3,5,7,15H,4,6,13H2;2*1H
InChIKey:
JUAVTXYOCISSSL-UHFFFAOYSA-N

Cite this record

CBID:154483 http://www.chembase.cn/molecule-154483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide dihydrochloride
IUPAC Traditional name
C11H12ClN3O2S dihydrochloride
Synonyms
N-(2-Aminoethyl)-5-chloroisoquinoline-8-sulphonamide dihydrochloride
CKI-7 dihydrochloride
CAS Number
1177141-67-1
MDL Number
MFCD00897689
PubChem SID
162248622
24724430
PubChem CID
16078955

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C0742 external link Add to cart Please log in.
Data Source Data ID
PubChem 16078955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.557322  H Acceptors
H Donor LogD (pH = 5.5) -2.5472498 
LogD (pH = 7.4) -1.3107704  Log P -0.10191992 
Molar Refractivity 70.1605 cm3 Polarizability 29.312641 Å3
Polar Surface Area 85.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: >5 mg/mL expand Show data source
Apperance
white to light tan solid expand Show data source
Storage Condition
desiccated expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C11H12ClN3O2S · 2HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C0742 external link
Caution
Material is hygroscopic
Biochem/physiol Actions
CKI-7 is a CK1 inhibitor; also inhibits SGK, S6K1 and MSK1. CKI-7 inhibits SGK as potently as CK1. IC50 = 6 μM.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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