Home > Compound List > Compound details
76290-78-3 molecular structure
click picture or here to close

sodium 3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl sulfate

ChemBase ID: 177910
Molecular Formular: C13H15N2NaO6S
Molecular Mass: 350.32277
Monoisotopic Mass: 350.05485149
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)c(c[nH]2)CCNC(=O)C)OS(=O)(=O)[O-])OC.[Na+]
Canonical SMILES:
COc1cc2c(CCNC(=O)C)c[nH]c2cc1OS(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C13H16N2O6S.Na/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11;/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19);/q;+1/p-1
InChIKey:
RRAMWSGKMQYWPL-UHFFFAOYSA-M

Cite this record

CBID:177910 http://www.chembase.cn/molecule-177910.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl sulfate
IUPAC Traditional name
sodium 3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl sulfate
Synonyms
N-[2-[5-Methoxy-6-(sulfooxy)-1H-indol-3-yl]ethyl]acetamide Sodium
6-(Sulfonyloxy)melatonin Sodium
6-Hydroxymelatonin Sulfate Sodium
6-Sulphatoxymelatonin Sodium
6-Sulfatoxy Melatonin Sodium Salt
CAS Number
76290-78-3
PubChem SID
164233820
PubChem CID
71752257

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC S689050 external link Add to cart
PubChem 71752257 external link
Data Source Data ID Price
TRC
S689050 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752257 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.9143884  H Acceptors
H Donor LogD (pH = 5.5) -2.0076604 
LogD (pH = 7.4) -2.0076647  Log P -1.433526 
Molar Refractivity 77.1309 cm3 Polarizability 31.878296 Å3
Polar Surface Area 120.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
DMSO expand Show data source
Melting Point
159-166°C (dec.) expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S689050 external link
A metabolite of Melatonin (S689050).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Huether, G., et al.: Life Sci., 51, 945 (1992)
  • • Holmes, M., et al.: J. Clin. Oncol., 18, 3668 (1992)
  • • Roth, G., et al.: J. Clin. Endocrinol. Metab., 86, 3292 (1992)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle