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1173023-64-7 molecular structure
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2-[hydroxy(13C)methyl]-2-nitro(1,3-13C2)propane-1,3-diol

ChemBase ID: 136197
Molecular Formular: C4H9NO5
Molecular Mass: 154.09592451
Monoisotopic Mass: 154.05813691
SMILES and InChIs

SMILES:
[13CH2](C([13CH2]O)([13CH2]O)[N+](=O)[O-])O
Canonical SMILES:
O[13CH2]C([N+](=O)[O-])([13CH2]O)[13CH2]O
InChI:
InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2/i1+1,2+1,3+1
InChIKey:
OLQJQHSAWMFDJE-VMIGTVKRSA-N

Cite this record

CBID:136197 http://www.chembase.cn/molecule-136197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[hydroxy(13C)methyl]-2-nitro(1,3-13C2)propane-1,3-diol
IUPAC Traditional name
2-[hydroxy(13C)methyl]-2-nitro(1,3-13C2)propane-1,3-diol
Synonyms
TRIS-13C3
2-(Hydroxymethyl-13C)-2-nitro-1,3-propanediol
Tris(hydroxymethyl-13C)nitromethane
2-(羟甲基-13C)-2-硝基-1,3-丙二醇
三(羟甲基-13C)硝基甲烷
CAS Number
1173023-64-7
MDL Number
MFCD12546035
PubChem SID
162230468
PubChem CID
71309662

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
704377 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309662 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.627402  H Acceptors
H Donor LogD (pH = 5.5) -2.0672357 
LogD (pH = 7.4) -2.067236  Log P -2.0672357 
Molar Refractivity 31.0243 cm3 Polarizability 12.186728 Å3
Polar Surface Area 106.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160 °C (dec.) expand Show data source
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
41-43 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318-H334 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 154.07 by atom % calculation expand Show data source
Linear Formula
(HO13CH2)3CNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 704377 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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