(13C)urea

• ChemBase ID: 106256
• Molecular Formular: CH4N2O
• Molecular Mass: 61.04791484
• Monoisotopic Mass: 61.0357176
• SMILES: N[13C](=O)N
• Canonical SMILES: N[13C](=O)N
• InChI: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+1
• InChIKey: XSQUKJJJFZCRTK-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)urea
• IUPAC Traditional name: urea C13
• Synonyms: Aquacare-13C; Aquadrate-13C; B-I-K-13C; Basodexan-13C; Benural 70-13C; Carbamimidic Acid-13C; Carbonyl Diamide-13C; Carmol 40-13C; Keratinamin-13C; Urepearl-13C; HELIKIT; KW 9100; OPC 198; Urea-13C; UREA [13C]; 13C Labeled urea; Carbamide-13C; Carbonyldiamide-13C; Urea-13C; 尿素-13C

Database IDs

• CAS Number: 58069-82-2
• MDL Number: MFCD00064398
• PubChem SID: 162093141; 24858037; 24881841
• PubChem CID: 636363

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 132-135 °C(lit.); 133-137°C
• Mass Shift: M+1

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• German water hazard class: 1

Product Information

• Purity: 99%
• Grade: research grade
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 61.05 by atom % calculation
• Linear Formula: H2N13CONH2

DETAILS

MP Biomedicals - 02530387

H₂ NC ONH₂
Purity: 99% ^13 C atom

Sigma Aldrich - 603430

Packaging
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.

Sigma Aldrich - 299359

Packaging
1, 5 g 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 - U822503

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)