2-imino-1-methylimidazolidin-4-one

• ChemBase ID: 119388
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: C1(=N)NC(=O)CN1C
• Canonical SMILES: O=C1NC(=N)N(C1)C
• InChI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
• InChIKey: DDRJAANPRJIHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-imino-1-methylimidazolidin-4-one
• IUPAC Traditional name: creatinina
• Synonyms: 2-imino-1-methylimidazolidin-4-one; Creatinine; 1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide Hydrochloride; 1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide Monohydrochloride; CP 945598; CP 945598-01; Otenabant Hydrochloride; CP 945598 Hydrochloride; 2-Imino-1-methylimidazolidin-4-one; Creatinine; 肌酸酐

Database IDs

• CAS Number: 686347-12-6; 60-27-5
• EC Number: 200-466-7
• MDL Number: MFCD00059730
• Beilstein Number: 112061
• Merck Index: 142569
• PubChem SID: 162107561
• PubChem CID: 588

CALCULATED PROPERTIES

• Acid pKa: 11.70301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0657367
• LogD (pH = 7.4): -1.0645202
• Log P: -1.0644829
• Molar Refractivity: 38.8128 cm^3
• Polarizability: 10.516907 Å^3
• Polar Surface Area: 56.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 255°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Pharmacology Properties

• Target: Others

Product Information

• Purity: 95+%; 98%
• Salt Data: Free Base

DETAILS

Toronto Research Chemicals - C781420

CP 945598 is a selective, high affinity CB1 antagonist (Ki values are 0.7 and 0.12 nM in binding and functional assays respectively). Displays low affinity for CB2 receptors (Ki = 7600 nM).

REFERENCES

• Griffith, et al.: J. Med. Chem., 52, 234 (2009)
• Hadcock, et al.: Biochem. Biophys. Res. Commun., 394, 366 (2009)
• Reacts with aromatic aldehydes in a route to derivatives of N-methylphenylalanine: Org. Synth. Coll., 3, 586 (1955):