CAS 60-27-5|CAS 686347-12-6|creatinina|2-imino-1-methylimidazolidin-4-one|2-imino-1-methylimidazolidin-4-one|Otenabant Hydrochloride|1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethyla...

General Information

Structure

Molecular Formula

C₄H₇N₃O

Molecular Mass

113.11788

Exact Mass

113.05891186

Charge

0

InChI

InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)

InChIKey

DDRJAANPRJIHGJ-UHFFFAOYSA-N

Canonic Smiles

O=C1NC(=N)N(C1)C

Isomeric Smiles

C1(=N)NC(=O)CN1C

Calculated Properties

JChem

LogD (pH = 7.4)

-1.07

LogD (pH = 5.5)

-1.17

Log P

-1.06

Rotatable Bonds

0

H Donor

2

H Acceptors

3

Lipinski's Rule of Five

true

Acid pKa

9.33

Polar Surface Area

56.19

Polarizability

10.74

Molar Refractivity

38.81

LOG S

-0.11

Data Source

Commercial Catalog

Academic Data

588

Data Source

Names and Identifiers

IUPAC Traditional name

creatinina

Synonyms

2-imino-1-methylimidazolidin-4-oneOtenabant Hydrochloride1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide Hydrochloride1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide Monohydrochloride肌酸酐CP 945598-01Creatinine2-Imino-1-methylimidazolidin-4-oneCP 945598 HydrochlorideCP 945598CreatinineCreatinine1-Methylglycocyamidine2-Amino-1-methylimidazolin-4-one2-amino-1,5-dihydro-1-methyl-4H-Imidazol-4-one1-Methylhydantoin-2-imideKreatininCreatine anhydride1-methylglycocyamidinecreatininecreatininecreatinina

IUPAC name

2-imino-1-methylimidazolidin-4-one

Names and Identifiers

Registration numbers

CAS Number

Merck Index

MDL Number

Beilstein Number

EC Number

PubChem SID

PubChem CID

KEGG ID

MetaboLights Database

MTBLS608MTBLS761MTBLS1145MTBLS147MTBLS4187MTBLS2187MTBLS1866MTBLS2267MTBLS675MTBLS2878MTBLS1MTBLS1033MTBLS265MTBLS670MTBLS726MTBLS2967MTBLS750MTBLS172MTBLS292MTBLS77MTBLS405MTBLS682MTBLS121MTBLS619MTBLS690MTBLS242MTBLS2427MTBLS444MTBLS560MTBLS563MTBLS1267MTBLS1987MTBLS360MTBLS1495MTBLS424MTBLS1282MTBLS873MTBLS1221MTBLS152MTBLS2776MTBLS981MTBLS824MTBLS579MTBLS543MTBLS1518MTBLS126MTBLS2145MTBLS249MTBLS1301MTBLS3056MTBLS3306MTBLS400MTBLS2108MTBLS2109MTBLS4495MTBLS138MTBLS361MTBLS3628MTBLS1693MTBLS4046MTBLS720MTBLS794MTBLS881MTBLS417MTBLS161MTBLS696MTBLS127MTBLS201MTBLS301MTBLS219MTBLS2871MTBLS3852MTBLS1219MTBLS135MTBLS205MTBLS349MTBLS591MTBLS745MTBLS623MTBLS2538MTBLS158MTBLS204MTBLS4126MTBLS570MTBLS656MTBLS926MTBLS298MTBLS309MTBLS3786MTBLS1903MTBLS71MTBLS1115MTBLS634MTBLS816MTBLS870MTBLS2887MTBLS356MTBLS2224MTBLS48MTBLS455MTBLS533MTBLS4012MTBLS145MTBLS1572MTBLS275MTBLS802MTBLS2274MTBLS1040MTBLS1051MTBLS1407MTBLS1497MTBLS174MTBLS1906MTBLS2372MTBLS263MTBLS4722MTBLS602MTBLS706MTBLS789MTBLS106MTBLS200MTBLS3854MTBLS630MTBLS93MTBLS2627MTBLS2017MTBLS2052MTBLS2166MTBLS749MTBLS832MTBLS2295MTBLS136MTBLS1541MTBLS186MTBLS353MTBLS264MTBLS442MTBLS23MTBLS2394MTBLS159MTBLS20MTBLS601MTBLS2550MTBLS328MTBLS1679MTBLS432MTBLS376MTBLS2205MTBLS2771MTBLS564MTBLS4967MTBLS841MTBLS627MTBLS1045MTBLS2633MTBLS2081MTBLS440MTBLS179MTBLS2688MTBLS867MTBLS2397MTBLS1122MTBLS1435MTBLS1794MTBLS821MTBLS4579MTBLS46MTBLS1093MTBLS345MTBLS2207MTBLS2215MTBLS2772MTBLS459MTBLS24MTBLS1861MTBLS4856MTBLS680MTBLS2291MTBLS100MTBLS407MTBLS395MTBLS545MTBLS1357MTBLS25MTBLS125MTBLS751MTBLS882MTBLS2336MTBLS2559MTBLS149MTBLS406MTBLS3943MTBLS220MTBLS2159MTBLS540MTBLS640MTBLS123MTBLS3927MTBLS2824

IntEnz Database

EC 3.5.4.21EC 3.5.2.10

CHEBI ID

CHEBI:14029CHEBI:3910CHEBI:16737CHEBI:23406

UniProt Database

Q5R5H7P83772Q8K0H1P32400Q8VHL0Q9R0W2Q5R7E4P9WP59Q86VL8Q96FL8O15244Q9XT98Q5I0E9Q8MJI6O02713O89017O70577Q5RFD2P9WP58A7KAU3

NMRShiftDB Database

10016981

SureChEMBL Database

SCHEMBL16295SCHEMBL23777915

GeneOntology Database

GO:0046449GO:0006602GO:0019621GO:0097276GO:0097273

Reactom Database

R-HSA-561054R-HSA-71287R-HSA-434650R-HSA-549279

BRENDA Database

1.4.3.33.5.2.103.5.4.213.5.4.1

MetaCyc Database

CREATININE

ACToR Database

60-27-515231-31-9

VirtualMetabolicHuman Database

SABIO-RK Database

HMDB Database

CHEMBL

Rhea Database

Wikipedia Title

KEGG DRUG Database

Reaxys Registry

CompTox Database

EnzymePortal Database

P83772

Registration numbers

Properties

Safety Information

MSDS Link

Download link

GHS Hazard statements

H315-H319-H335

GHS Precautionary statements

P261-P305+P351+P338-P302+P352-P321-P405-P501A

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/37/38

Safety Statements

26-37-60

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

TSCA Listed

是

Product Information

Certificate of Analysis

Download link

Purity

95+%

98%

Salt Data

Free Base

Physical Property

Melting Point

ca 255°C dec.

Pharmacology Properties

Target

Others

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

TRC

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).

ChEBI

CHEBI:16737

A lactam obtained by formal cyclocondensation of creatine. It is a metabolite of creatine.

Molecule Details

References

PubChem Literature

From Data Sources

• 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):

References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119388