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58069-83-3 molecular structure
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(13C,15N2)urea

ChemBase ID: 145970
Molecular Formular: CH4N2O
Molecular Mass: 63.03473263
Monoisotopic Mass: 63.02978738
SMILES and InChIs

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

Cite this record

CBID:145970 http://www.chembase.cn/molecule-145970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(13C,15N2)urea
IUPAC Traditional name
(13C,15N2)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
CAS Number
58069-83-3
78405-35-3
MDL Number
MFCD00145506
PubChem SID
162240170
24872621
PubChem CID
16213489

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213489 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.731965  H Acceptors
H Donor LogD (pH = 5.5) -1.3638339 
LogD (pH = 7.4) -1.3638339  Log P -1.3638339 
Molar Refractivity 13.1426 cm3 Polarizability 5.02445 Å3
Polar Surface Area 69.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
White to off-White Solid expand Show data source
Melting Point
132-135 °C(lit.) expand Show data source
132-135°C expand Show data source
Mass Shift
M+3 expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
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 expand Show data source
Isotopic Purity
98 atom % 15N expand Show data source
99 atom % 13C expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 62.99 by atom % calculation expand Show data source
Linear Formula
H215N13CO15NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 490954 external link
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 external link
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

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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