Home > Compound List > Compound details
78957-85-4 molecular structure
click picture or here to close

N-(2-aminoethyl)-5-chloronaphthalene-1-sulfonamide hydrochloride

ChemBase ID: 74346
Molecular Formular: C12H14Cl2N2O2S
Molecular Mass: 321.22276
Monoisotopic Mass: 320.01530406
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cccc2c1cccc2Cl)NCCN.Cl
Canonical SMILES:
NCCNS(=O)(=O)c1cccc2c1cccc2Cl.Cl
InChI:
InChI=1S/C12H13ClN2O2S.ClH/c13-11-5-1-4-10-9(11)3-2-6-12(10)18(16,17)15-8-7-14;/h1-6,15H,7-8,14H2;1H
InChIKey:
VWAGIWCLJAQLAL-UHFFFAOYSA-N

Cite this record

CBID:74346 http://www.chembase.cn/molecule-74346.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-aminoethyl)-5-chloronaphthalene-1-sulfonamide hydrochloride
IUPAC Traditional name
N-(2-aminoethyl)-5-chloronaphthalene-1-sulfonamide hydrochloride
Synonyms
A-3
N-(2-Aminoethyl)-5-chloro-1-naphthalenesulfonamide, Hydrochloride
N-(2-Aminoethyl)-5-chloronaphthalene-1-sulphonamide hydrochloride
N-(2-Aminoethyl)-5-chloronaphthalene-1-sulfonamide hydrochloride
A3 hydrochloride
CAS Number
78957-85-4
MDL Number
MFCD00077311
PubChem SID
24890609
162039265
PubChem CID
9861903

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9861903 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.963666  H Acceptors
H Donor LogD (pH = 5.5) -1.334827 
LogD (pH = 7.4) -0.114086114  Log P 1.252289 
Molar Refractivity 72.3174 cm3 Polarizability 30.188332 Å3
Polar Surface Area 72.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
DMSO: soluble24 mg/mL expand Show data source
Water expand Show data source
Apperance
white solid expand Show data source
White Solid expand Show data source
Melting Point
173-176°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H13ClN2O2S · HCl expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
Apollo Scientific Ltd - OR0890T external link
Inhibits cAMP and cGMP dependent protein kinases. Alsoinhibits MLC kinase and protein kinase.
Sigma Aldrich - A1980 external link
Biochem/physiol Actions
Non-selective casein kinase (CK) inhibitor. A shorter alkyl chain derivative of W-7 that inhibits casein kinase I (Ki = 80 μM), casein kinase II (Ki = 5.1 μM), myosin light chain kinase (Ki = 7.4 μM), protein kinase A (Ki = 4.3 μM), protein kinase C (Ki= 47 μM), and protein kinase G (Ki = 3.8 μM).
Toronto Research Chemicals - A608900 external link
Inhibits cAMP and cGMP dependent protein kinases. Also inhibits MLC kinase and protein kinase C.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Inagaki, M., et al.: Mol. Pharmacol., 29, 577 (1986)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle