CAS 971-74-4|2-imino-1-methylimidazolidin-4-one; 3-(2-aminoethyl)-1H-indol-5-ol; sulfuric acid|creatinina; serotonin; sulfuric acid|sulfuric acid compound with 2-imino-1-methylimidazolidin-4-one and...

Molecular Formula

C₁₄H₂₁N₅O₆S

Molecular Mass

387.41144

Exact Mass

387.12125442

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

Canonic Smiles

OS(=O)(=O)O.O=C1NC(=N)N(C1)C.NCCc1c[nH]c2c1cc(O)cc2

Isomeric Smiles

C1(=N)NC(=O)CN1C.S(=O)(=O)(O)O.[nH]1cc(c2c1ccc(c2)O)CCN

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

Polarizability

21.302618

Polar Surface Area

62.04

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

245870

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

sulfuric acid compound with 2-imino-1-methylimidazolidin-4-one and 3-(2-aminoethyl)-1H-indol-5-ol (1:1:1)5-HTSerotonin creatinine sulfate monohydrate5-Hydroxytryptamine creatinine sulfate complex3-[2-Aminoethyl]-5-hydroxyindole creatinine sulfate complex

PubChem SID

24895804162102842

MDL Number

MFCD00013164

Product Information

Salt Data

H2SO4

Classification

Derivatives & analogs of Natural Compounds

Safety Information

Risk Statements

GHS Pictograms

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

GHS Precautionary statements

P281

Storage Temperature

2-8°C

German water hazard class

European Hazard Symbols

Harmful (Xn)

Safety Statements

36/37

GHS Signal Word

Warning

GHS Hazard statements

H361

Physical Property

Apperance

white to off-white powder

Solubility

0.1 M HCl: soluble (Solutions should be freshly prepared.)

95% ethanol: very slightly soluble (Solutions should be freshly prepared.)

absolute ethanol: insoluble

Pharmacology Properties

Gene Information

human ... HTR3A(3359)

No Data Available

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No Data Available

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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.

No Data Available

Click here to submit data

Academic Data

PubChem

245870

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

PubChem SID

24895804162102842

MDL Number

MFCD00013164

Product Information

Salt Data

H2SO4

Classification

Derivatives & analogs of Natural Compounds

Safety Information

Risk Statements

GHS Pictograms

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

GHS Precautionary statements

P281

Storage Temperature

2-8°C

German water hazard class

European Hazard Symbols

Harmful (Xn)

Safety Statements

36/37

GHS Signal Word

Warning

GHS Hazard statements

H361

Physical Property

Apperance

white to off-white powder

Solubility

0.1 M HCl: soluble (Solutions should be freshly prepared.)

95% ethanol: very slightly soluble (Solutions should be freshly prepared.)

absolute ethanol: insoluble

Pharmacology Properties

Gene Information

human ... HTR3A(3359)

Sigma Aldrich

H7752

No Data Available

Click here to submit data

Molecule

ID:119663