2-hydroxy(,,1,2,3-13C5)propane-1,2,3-tricarboxylic acid

• ChemBase ID: 139759
• Molecular Formular: C6H8O7
• Molecular Mass: 198.07944903
• Monoisotopic Mass: 198.04713162
• SMILES: [13CH2]([13C](=O)O)[13C]([13CH2][13C](=O)O)([13C](=O)O)O
• Canonical SMILES: O[13C](=O)[13C]([13CH2][13C](=O)O)([13CH2][13C](=O)O)O
• InChI: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: KRKNYBCHXYNGOX-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy(,,1,2,3-^1^3C₅)propane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: 2-hydroxy(,,1,2,3-^1^3C₅)propane-1,2,3-tricarboxylic acid
• Synonyms: Citric acid-13C6; 柠檬酸-13C6

Database IDs

• CAS Number: 287389-42-8
• MDL Number: MFCD01075573
• PubChem SID: 24881932; 162234007
• PubChem CID: 16217547

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 35.6239 cm^3
• Polarizability: 14.4795475 Å^3
• Polar Surface Area: 132.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-159 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 198.02 by atom % calculation
• Linear Formula: HO13C(13CO2H)(13CH213CO2H)2

DETAILS

Sigma Aldrich - 606081

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.