2,3-dihydroxy(1-13C)propanal

• ChemBase ID: 136105
• Molecular Formular: C3H6O3
• Molecular Mass: 91.07059484
• Monoisotopic Mass: 91.03504889
• SMILES: C(C([13CH]=O)O)O
• Canonical SMILES: OC([13CH]=O)CO
• InChI: InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/i1+1
• InChIKey: MNQZXJOMYWMBOU-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxy(1-^1^3C)propanal
• IUPAC Traditional name: 2,3-dihydroxy(1-^1^3C)propanal
• Synonyms: DL-Glyceraldehyde-1-13C; DL-甘油醛-1-13C

Database IDs

• MDL Number: MFCD00144177
• PubChem SID: 162230376
• PubChem CID: 11137090

CALCULATED PROPERTIES

• Acid pKa: 12.8040695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6773558
• LogD (pH = 7.4): -1.6773574
• Log P: -1.6773558
• Molar Refractivity: 19.4581 cm^3
• Polarizability: 7.7056212 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-145 °C(lit.)
• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Linear Formula: HOCH2CH(OH)13CHO

DETAILS

Sigma Aldrich - 605557

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.