2-imino-1-methylimidazolidin-4-one; 3-(2-aminoethyl)-1H-indol-5-ol; sulfuric acid

• ChemBase ID: 119663
• Molecular Formular: C14H21N5O6S
• Molecular Mass: 387.41144
• Monoisotopic Mass: 387.12125442
• SMILES: C1(=N)NC(=O)CN1C.S(=O)(=O)(O)O.[nH]1cc(c2c1ccc(c2)O)CCN
• Canonical SMILES: OS(=O)(=O)O.O=C1NC(=N)N(C1)C.NCCc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C10H12N2O.C4H7N3O.H2O4S/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)
• InChIKey: WFZKRNIMSVDNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-imino-1-methylimidazolidin-4-one; 3-(2-aminoethyl)-1H-indol-5-ol; sulfuric acid
• IUPAC Traditional name: creatinina; serotonin; sulfuric acid
• Synonyms: 3-[2-Aminoethyl]-5-hydroxyindole creatinine sulfate complex; 5-HT; 5-Hydroxytryptamine creatinine sulfate complex; Serotonin creatinine sulfate monohydrate; sulfuric acid compound with 2-imino-1-methylimidazolidin-4-one and 3-(2-aminoethyl)-1H-indol-5-ol (1:1:1)

Database IDs

• CAS Number: 971-74-4
• MDL Number: MFCD00013164
• PubChem SID: 162102842; 24895804
• PubChem CID: 245870

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: 0.1 M HCl: soluble (Solutions should be freshly prepared.); 95% ethanol: very slightly soluble (Solutions should be freshly prepared.); absolute ethanol: insoluble
• Apperance: white to off-white powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H361
• GHS Precautionary statements: P281
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... HTR3A(3359)

Product Information

• Salt Data: H2SO4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - H7752

Biochem/physiol Actions
Neurotransmitter.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. H7752.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.