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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 55206-11-6
• PubChem SID: 164227326
• PubChem CID: 46781922

CALCULATED PROPERTIES

• Acid pKa: 9.053651
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.8109457
• LogD (pH = 7.4): -0.9279504
• Log P: 0.32790938
• Molar Refractivity: 52.3538 cm^3
• Polarizability: 21.306889 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Pale Grey Solid
• Melting Point: 153-156°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H974880

A tryptamine derivative, a neurotransmitter agonist.

REFERENCES

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