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60-27-5 molecular structure
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2-amino-1-methyl-4,5-dihydro-1H-imidazol-4-one

ChemBase ID: 102380
Molecular Formular: C4H7N3O
Molecular Mass: 113.11788
Monoisotopic Mass: 113.05891186
SMILES and InChIs

SMILES:
CN1CC(=O)N=C1N
Canonical SMILES:
O=C1N=C(N(C1)C)N
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:102380 http://www.chembase.cn/molecule-102380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1-methyl-4,5-dihydro-1H-imidazol-4-one
IUPAC Traditional name
creatinine
Synonyms
CREATININE
2-Amino-1-Methyl-4-Imidazolidinone;2-Imino-1-methylimidazolidin-4-one
2-Imino-N-methylhydantoin
CREATININE ANHYDROUS
2-Amino-1-methyl-2-imidazolin-4-one
2-Imino-1-methylimidazolidin-4-one
Creatinine
Creatinine standard solution
2-亚氨基-1-甲基咪唑啉-4-酮
2-亚氨基-N-甲基乙内酰脲
2-氨基-1-甲基-2-咪唑啉-4-酮
肌酸酐
肌酸酐标准品 溶液
CAS Number
60-27-5
EC Number
200-466-7
MDL Number
MFCD00059730
Beilstein Number
112061
PubChem SID
24892628
162088649
24892677
24892618
PubChem CID
588

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.9661527  H Acceptors
H Donor LogD (pH = 5.5) -1.5927732 
LogD (pH = 7.4) -2.8975937  Log P -1.4594195 
Molar Refractivity 28.32 cm3 Polarizability 10.516907 Å3
Polar Surface Area 58.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
1 M HCl: soluble0.1 g/mL at 20 °C, clear expand Show data source
Melting Point
255°C expand Show data source
295 °C (dec.)(lit.) expand Show data source
Flash Point
290 °C expand Show data source
554 °F expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
UN Number
1789 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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German water hazard class
- expand Show data source
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 1789 8/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% expand Show data source
≥99.0% (NT) expand Show data source
Concentration
0.03 mg/mL expand Show data source
Grade
anhydrous expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Cation Traces
Ca: ≤50 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤50 mg/kg expand Show data source
sulfate (SO42-): ≤50 mg/kg expand Show data source
Empirical Formula (Hill Notation)
C4H7N3O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202914 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02101423 external link
Crystalline
Sigma Aldrich - C3488 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Other Notes
Solution contains creatinine in 0.02 N HCl.
Sigma Aldrich - C3613 external link
Components
Set consists of 100 mL each of 0.01 mg/ml, 0.03 mg/ml, and 0.1 mg/ml creatinine standard solutions.
Other Notes
Solution contains creatinine in 0.02 N HCl.
Sigma Aldrich - 27910 external link
Other Notes
Internal standard for NMR titration of proteins1
Sigma Aldrich - C4255 external link
Packaging
1 kg in poly bottle
10 mg in autosmp vl
10, 25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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