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116700-36-8 molecular structure
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N-(2-aminoethyl)isoquinoline-5-sulfonamide

ChemBase ID: 160125
Molecular Formular: C11H13N3O2S
Molecular Mass: 251.30482
Monoisotopic Mass: 251.07284767
SMILES and InChIs

SMILES:
c1ccc2c(c1S(=O)(=O)NCCN)ccnc2
Canonical SMILES:
NCCNS(=O)(=O)c1cccc2c1ccnc2
InChI:
InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2
InChIKey:
DCVZSHVZGVWQKV-UHFFFAOYSA-N

Cite this record

CBID:160125 http://www.chembase.cn/molecule-160125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-aminoethyl)isoquinoline-5-sulfonamide
IUPAC Traditional name
N-(2-aminoethyl)isoquinoline-5-sulfonamide
Synonyms
H-9
N-(2-Aminoethyl)-5-isoquinolinesulfonamide DihydrochlorideDISCONTINUED See A609001
CAS Number
116700-36-8
PubChem SID
162254260
PubChem CID
3544

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A609000 external link Add to cart
PubChem 3544 external link
Data Source Data ID Price
TRC
A609000 external link Add to cart Please log in.
Data Source Data ID
PubChem 3544 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.0892  H Acceptors
H Donor LogD (pH = 5.5) -3.160425 
LogD (pH = 7.4) -1.9382693  Log P -0.512082 
Molar Refractivity 65.3557 cm3 Polarizability 27.421032 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
Methanol expand Show data source
Water expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
250-255°C dec. expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A609000 external link
A potent competitive inhibitor of protein kinase C, cGMP-, and cAMP-dependent protein kinase with respect to ATP.

REFERENCES

REFERENCES

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  • • Hidaka, H., et al.: J. of Biol. Chem., 260, 5, 2922 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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