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2067-80-3 molecular structure
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(15N2)urea

ChemBase ID: 137178
Molecular Formular: CH4N2O
Molecular Mass: 62.0420778
Monoisotopic Mass: 62.02643254
SMILES and InChIs

SMILES:
C(=O)([15NH2])[15NH2]
Canonical SMILES:
[15NH2]C(=O)[15NH2]
InChI:
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i2+1,3+1
InChIKey:
XSQUKJJJFZCRTK-SUEIGJEOSA-N

Cite this record

CBID:137178 http://www.chembase.cn/molecule-137178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(15N2)urea
IUPAC Traditional name
(15N2)urea
Synonyms
Carbamide-15N2
Carbonyldiamide-15N2
Urea-15N2
尿素-15N2
CAS Number
2067-80-3
MDL Number
MFCD00064399
PubChem SID
24872622
162231443
24872623
24859045
PubChem CID
10197611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10197611 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)
Melting Point
132-135 °C(lit.) expand Show data source
Mass Shift
M+2 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 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
10 atom % 15N expand Show data source
5 atom % 15N expand Show data source
60 atom % 15N expand Show data source
98 atom % 15N expand Show data source
Mol. Weight
mol wt 60.15 by atom % calculation expand Show data source
mol wt 60.25 by atom % calculation expand Show data source
mol wt 61.25 by atom % calculation expand Show data source
mol wt 62.01 by atom % calculation expand Show data source
Linear Formula
H215NCO15NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 490970 external link
Packaging
25 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.
Sigma Aldrich - 316830 external link
Packaging
1 g in glass bottle
250 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.
Sigma Aldrich - 490962 external link
Packaging
50 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.
Sigma Aldrich - 490989 external link
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.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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