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: [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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[hydroxy(^1^3C)methyl]-2-nitro(1,3-^1^3C₂)propane-1,3-diol
• IUPAC Traditional name: 2-[hydroxy(^1^3C)methyl]-2-nitro(1,3-^1^3C₂)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

Database IDs

• CAS Number: 1173023-64-7
• MDL Number: MFCD12546035
• PubChem SID: 162230468
• PubChem CID: 71309662

CALCULATED PROPERTIES

• Acid pKa: 13.627402
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0672357
• LogD (pH = 7.4): -2.067236
• Log P: -2.0672357
• Molar Refractivity: 31.0243 cm^3
• Polarizability: 12.186728 Å^3
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 °C (dec.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 154.07 by atom % calculation
• Linear Formula: (HO13CH2)3CNO2

DETAILS

Sigma Aldrich - 704377

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.