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60-27-5 molecular structure
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2-imino-1-methylimidazolidin-4-one

ChemBase ID: 119388
Molecular Formular: C4H7N3O
Molecular Mass: 113.11788
Monoisotopic Mass: 113.05891186
SMILES and InChIs

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

Cite this record

CBID:119388 http://www.chembase.cn/molecule-119388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-imino-1-methylimidazolidin-4-one
IUPAC Traditional name
creatinina
Synonyms
2-imino-1-methylimidazolidin-4-one
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
2-Imino-1-methylimidazolidin-4-one
Creatinine
Creatinine
CP 945598 Hydrochloride
肌酸酐
CAS Number
60-27-5
686347-12-6
EC Number
200-466-7
MDL Number
MFCD00059730
Beilstein Number
112061
Merck Index
142569
PubChem SID
162107561
PubChem CID
588

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.70301  H Acceptors
H Donor LogD (pH = 5.5) -1.0657367 
LogD (pH = 7.4) -1.0645202  Log P -1.0644829 
Molar Refractivity 38.8128 cm3 Polarizability 10.516907 Å3
Polar Surface Area 56.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
ca 255°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Target
Others expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C781420 external link
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

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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):
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PATENTS

PATENTS

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INTERNET

INTERNET

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