2-imino-1-(13C)methylimidazolidin-4-one

• ChemBase ID: 146988
• Molecular Formular: C4H7N3O
• Molecular Mass: 114.11053484
• Monoisotopic Mass: 114.0622667
• SMILES: [13CH3]N1CC(=O)NC1=N
• Canonical SMILES: O=C1NC(=N)N(C1)[13CH3]
• InChI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/i1+1
• InChIKey: DDRJAANPRJIHGJ-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-imino-1-(^1^3C)methylimidazolidin-4-one
• IUPAC Traditional name: 2-imino-1-(^1^3C)methylimidazolidin-4-one
• Synonyms: 4-Amidinosarcosine-(methyl-13C); Creatinine-(methyl-13C); 肌氨酸酐-甲基-13C; 肌酸酐-(甲基-13C)

Database IDs

• CAS Number: 1173022-95-1
• MDL Number: MFCD01321402
• PubChem SID: 162241180; 24872411
• PubChem CID: 16213404

CALCULATED PROPERTIES

• Acid pKa: 13.19123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.065737
• LogD (pH = 7.4): -1.0644994
• 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: 255 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 114.11 by atom % calculation
• Empirical Formula (Hill Notation): 13CC3H7N3O

DETAILS

Sigma Aldrich - 488615

Packaging
500 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.