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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 60-27-5
• EC Number: 200-466-7
• MDL Number: MFCD00059730
• Beilstein Number: 112061
• PubChem SID: 24892618; 24892677; 24892628; 162088649
• PubChem CID: 588

CALCULATED PROPERTIES

• Acid pKa: 5.9661527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5927732
• LogD (pH = 7.4): -2.8975937
• Log P: -1.4594195
• Molar Refractivity: 28.32 cm^3
• Polarizability: 10.516907 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1 M HCl: soluble0.1 g/mL at 20 °C, clear
• Melting Point: 255°C; 295 °C (dec.)(lit.)
• Flash Point: 290 °C; 554 °F

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• UN Number: 1789
• German water hazard class: -; 3
• Hazard Class: 8
• Packing Group: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1789 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%; ≥99.0% (NT)
• Concentration: 0.03 mg/mL
• Grade: anhydrous
• Cation Traces: Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Empirical Formula (Hill Notation): C4H7N3O

DETAILS

MP Biomedicals - 05202914

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02101423

Crystalline

Sigma Aldrich - C3488

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

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

Other Notes
Internal standard for NMR titration of proteins1

Sigma Aldrich - C4255

Packaging
1 kg in poly bottle
10 mg in autosmp vl
10, 25, 100 g in poly bottle