2-amino-1-methyl-4,5-dihydro-1H-imidazol-4-one; 3-[2-amino(2-14C)ethyl]-1H-indol-5-ol; sulfuric acid

• ChemBase ID: 132166
• Molecular Formular: C14H21N5O6S
• Molecular Mass: 389.40398199
• Monoisotopic Mass: 389.12449641
• SMILES: CN1CC(=O)N=C1N.c1cc2c(cc1O)c(c[nH]2)C[14CH2]N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.O=C1N=C(N(C1)C)N.N[14CH2]Cc1c[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)/i4+2
• InChIKey: WFZKRNIMSVDNBU-HBRNHWBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-methyl-4,5-dihydro-1H-imidazol-4-one; 3-[2-amino(2-^1^4C)ethyl]-1H-indol-5-ol; sulfuric acid
• IUPAC Traditional name: 3-[2-amino(2-^1^4C)ethyl]-1H-indol-5-ol; creatinine; sulfuric acid
• Synonyms: Serotonin creatinine sulfate complex; 5-Hydroxytryptamine-β-14C creatinine sulfate complex

Database IDs

• CAS Number: 141983-95-1
• MDL Number: MFCD00132994
• PubChem SID: 162226443
• PubChem CID: 71308527

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

• Apperance: aqueous ethanol solution
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: R
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• RID/ADR: UN 2910 7
• Storage Temperature: -20°C

Product Information

• Extent of Labeling: 20-60 mCi per mmol
• Shipped in: dry ice

DETAILS

Sigma Aldrich - H0648

包装
serum bottle
Physical form
Aqueous solution containing 2% ethanol