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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 61-47-2
• PubChem SID: 164227327
• PubChem CID: 164531

CALCULATED PROPERTIES

• Acid pKa: 9.314034
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.8204005
• LogD (pH = 7.4): -1.0317981
• Log P: 0.481548
• Molar Refractivity: 52.3538 cm^3
• Polarizability: 21.302618 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid
• Melting Point: 210-212°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H974990

A tryptamine derivative; shows α-adrenolytic activities.

REFERENCES

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