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61-47-2 molecular structure
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2-amino-1-methyl-4,5-dihydro-1H-imidazol-4-one 3-(2-aminoethyl)-1H-indol-5-ol sulfuric acid hydrate

ChemBase ID: 171417
Molecular Formular: C14H23N5O7S
Molecular Mass: 405.42672
Monoisotopic Mass: 405.1318191
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(c[nH]2)CCN)O.C1N(C(=NC1=O)N)C.O.S(=O)(=O)(O)O
Canonical SMILES:
OS(=O)(=O)O.O=C1N=C(N(C1)C)N.NCCc1c[nH]c2c1cc(O)cc2.O
InChI:
InChI=1S/C10H12N2O.C4H7N3O.H2O4S.H2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-7-2-3(8)6-4(7)5;1-5(2,3)4;/h1-2,5-6,12-13H,3-4,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4);1H2
InChIKey:
BKCXVJIGPVULPX-UHFFFAOYSA-N

Cite this record

CBID:171417 http://www.chembase.cn/molecule-171417.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-5-ol sulfuric acid hydrate
IUPAC Traditional name
creatinine serotonin sulfuric acid hydrate
Synonyms
3-(2-Aminoethyl)-indol-5-ol Creatinine Sulfate Monohydrate
Serotonin Creatine Sulfate Monohydrate
5-Hydroxy Tryptamine Creatinine Sulfate Monohydrate
CAS Number
61-47-2
PubChem SID
164227327
PubChem CID
164531

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H974990 external link Add to cart
PubChem 164531 external link
Data Source Data ID Price
TRC
H974990 external link Add to cart Please log in.
Data Source Data ID
PubChem 164531 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.314034  H Acceptors
H Donor LogD (pH = 5.5) -1.8204005 
LogD (pH = 7.4) -1.0317981  Log P 0.481548 
Molar Refractivity 52.3538 cm3 Polarizability 21.302618 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
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
210-212°C expand Show data source
Storage Condition
-20°C Freezer 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 - H974990 external link
A tryptamine derivative; shows α-adrenolytic activities.

REFERENCES

REFERENCES

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  • • Ishida, Yukio., et al.: Chem. Pharma. Bull., 25, 1851 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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