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

• ChemBase ID: 171418
• Molecular Formular: C14H21N5O6S
• Molecular Mass: 387.41144
• Monoisotopic Mass: 387.12125442
• SMILES: c1c(cc2c(c1)c(c[nH]2)CCN)O.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]c2c1ccc(c2)O
• InChI: InChI=1S/C10H12N2O.C4H7N3O.H2O4S/c11-4-3-7-6-12-10-5-8(13)1-2-9(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)
• InChIKey: RKOFOJJYPQLHEQ-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-6-ol; sulfuric acid
• IUPAC Traditional name: 3-(2-aminoethyl)-1H-indol-6-ol; creatinine; sulfuric acid
• Synonyms: 3-(2-Aminoethyl)-indol-6-ol Creatinine Sulfate; 3-(2-Aminoethyl)-1H-indol-6-ol 2-Amino-1,5-dihydro-1-methyl-4H-imidazol-4-one Sulfate; 6-Hydroxytryptamine Creatinine Sulfate

Database IDs

• CAS Number: 39929-25-4
• PubChem SID: 164227328
• PubChem CID: 24802214

CALCULATED PROPERTIES

• Acid pKa: 9.311586
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.8192611
• LogD (pH = 7.4): -1.0174937
• Log P: 0.47299743
• Molar Refractivity: 52.3538 cm^3
• Polarizability: 21.30235 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Light Brown Solid
• Melting Point: 210-214°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer

DETAILS

Toronto Research Chemicals - H975000

A tryptamine derivative, a neurotransmitter agonist.

REFERENCES

• Dalton, T., et al.: Br. J. Pharmacol., 65, 579 (1979)
• Kang, S., et al.: Mol. Pharmacol., 16, 1031 (1979)
• Wallis, D., et al.: Eur. J. Pharmacol., 70, 381 (1979)