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55206-11-6 molecular structure
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2-amino-1-methyl-4,5-dihydro-1H-imidazol-4-one; 3-(2-aminoethyl)-1H-indol-4-ol; sulfuric acid

ChemBase ID: 171416
Molecular Formular: C14H21N5O6S
Molecular Mass: 387.41144
Monoisotopic Mass: 387.12125442
SMILES and InChIs

SMILES:
c1ccc2c(c1O)c(c[nH]2)CCN.C1N(C(=NC1=O)N)C.S(=O)(=O)(O)O
Canonical SMILES:
OS(=O)(=O)O.O=C1N=C(N(C1)C)N.NCCc1c[nH]c2c1c(O)ccc2
InChI:
InChI=1S/C10H12N2O.C4H7N3O.H2O4S/c11-5-4-7-6-12-8-2-1-3-9(13)10(7)8;1-7-2-3(8)6-4(7)5;1-5(2,3)4/h1-3,6,12-13H,4-5,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4)
InChIKey:
QDVAUZIQCAKHIU-UHFFFAOYSA-N

Cite this record

CBID:171416 http://www.chembase.cn/molecule-171416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1-methyl-4,5-dihydro-1H-imidazol-4-one; 3-(2-aminoethyl)-1H-indol-4-ol; sulfuric acid
IUPAC Traditional name
3-(2-aminoethyl)-1H-indol-4-ol; creatinine; sulfuric acid
Synonyms
3-(2-Aminoethyl)-1H-indol-4-ol 2-Amino-1,5-dihydro-1-methyl-4H-imidazol-4-one Sulfate
4-Hydroxytryptamine Creatinine Sulfate
CAS Number
55206-11-6
PubChem SID
164227326
PubChem CID
46781922

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H974880 external link Add to cart
PubChem 46781922 external link
Data Source Data ID Price
TRC
H974880 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781922 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.053651  H Acceptors
H Donor LogD (pH = 5.5) -1.8109457 
LogD (pH = 7.4) -0.9279504  Log P 0.32790938 
Molar Refractivity 52.3538 cm3 Polarizability 21.306889 Å3
Polar Surface Area 62.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Water expand Show data source
Apperance
Pale Grey Solid expand Show data source
Melting Point
153-156°C expand Show data source
Storage Condition
-20°C Freezer 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 - H974880 external link
A tryptamine derivative, a neurotransmitter agonist.

REFERENCES

REFERENCES

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  • • Creveling, C. R., et al.: Mol. Pharmacol., 11, 211 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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