(13C,15N2)urea

• ChemBase ID: 145970
• Molecular Formular: CH4N2O
• Molecular Mass: 63.03473263
• Monoisotopic Mass: 63.02978738
• SMILES: [13C](=O)([15NH2])[15NH2]
• Canonical SMILES: [15NH2][13C](=O)[15NH2]
• InChI: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+1,2+1,3+1
• InChIKey: XSQUKJJJFZCRTK-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C,^1^5N₂)urea
• IUPAC Traditional name: (^1^3C,^1^5N₂)urea
• Synonyms: Urea-13C,15N2; Aquacare-13C,15N2; Aquadrate-13C,15N2; B-I-K-13C,15N2; Basodexan-13C,15N2; Benural 70-13C,15N2; Carbamide-13C,15N2; Carbamimidic Acid-13C,15N2; Carbonyl Diamide-13C,15N2; Carmol 40-13C,15N2; Keratinamin-13C,15N2; Urepearl-13C,15N2; Urea-13C,15N2; 尿素-13C,15N2

Database IDs

• CAS Number: 58069-83-3; 78405-35-3
• MDL Number: MFCD00145506
• PubChem SID: 162240170; 24872621
• PubChem CID: 16213489

CALCULATED PROPERTIES

• Acid pKa: 15.731965
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.3638339
• LogD (pH = 7.4): -1.3638339
• Log P: -1.3638339
• Molar Refractivity: 13.1426 cm^3
• Polarizability: 5.02445 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White to off-White Solid
• Melting Point: 132-135 °C(lit.); 132-135°C
• Mass Shift: M+3

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 62.99 by atom % calculation
• Linear Formula: H215N13CO15NH2

DETAILS

Sigma Aldrich - 490954

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.

Toronto Research Chemicals - U822502

Labelled Urea. Physiological regulator of nitrogen excretion in mammals; synthesized in the liver as an end-product of protein catabolism and excreted in urine. Also occurs normally in skin. Emollient; diuretic.

REFERENCES

• Demetriou, A., et al.: Science, 233, 1190 (1986)
• Aebischer, P., et al.: Nat. Med., 2, 696 (1986)
• Prakash, S., et al.: Biotechnol. Bioeng., 46, 621 (1986)