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

• ChemBase ID: 103319
• Molecular Formular: C14H23N5O7S
• Molecular Mass: 405.42672
• Monoisotopic Mass: 405.1318191
• SMILES: O.CN1CC(=O)NC1=N.NCCc1c[nH]c2c1cc(O)cc2.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.O=C1NC(=N)N(C1)C.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-imino-1-methylimidazolidin-4-one 3-(2-aminoethyl)-1H-indol-5-ol sulfuric acid hydrate
• IUPAC Traditional name: creatinina serotonin sulfuric acid hydrate
• Synonyms: 5-Hydroxytryptamine creatinine sulfate salt; 5-Hydroxytryptamine creatinine sulfate complex; Serotonin creatinine sulfate salt monohydrate; Serotonin Creatinine Sulfate; 3-(2-Aminoethyl)-5-hydroxyindole creatinine sulfate; 5-HYDROXYTRYPTAMINE CREATININE SULFATE; 3-(2-氨乙酸)吲哚 肌酸酐硫酸盐; 5-羟基色胺 肌酸酐硫酸络合物; 5-羟基色胺 肌酸酐硫酸盐; 3-(2-氨乙酸)吲哚 肌酸酐硫酸盐 一水合物

Database IDs

• CAS Number: 61-47-2
• EC Number: 213-539-3
• MDL Number: MFCD00149653
• Beilstein Number: 3886526
• PubChem SID: 162103120; 24888295
• 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

• Melting Point: ~220 °C (dec.); 216-219°C (dec.)

Safety Information

• Storage Condition: 0°C, Protect from light
• RTECS: NM2550000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-63
• Safety Statements: 22-24/25-36/37
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C10H12N2O; C10H12N2O · C4H9N3O5S · H2O

DETAILS

MP Biomedicals - 02151315

Monohydrate
Off-white crystals