(2-13C)propanedioic acid

• ChemBase ID: 150571
• Molecular Formular: C3H4O4
• Molecular Mass: 105.05411484
• Monoisotopic Mass: 105.01431345
• SMILES: [13CH2](C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[13CH2]C(=O)O
• InChI: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/i1+1
• InChIKey: OFOBLEOULBTSOW-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-^1^3C)propanedioic acid
• IUPAC Traditional name: (2-^1^3C)propanedioic acid
• Synonyms: Malonic acid-2-13C; 丙二酸-2-13C

Database IDs

• CAS Number: 55514-11-9
• MDL Number: MFCD00002709
• PubChem SID: 24856887; 162244732
• PubChem CID: 11332425

CALCULATED PROPERTIES

• Acid pKa: 2.428424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4132009
• LogD (pH = 7.4): -5.336086
• Log P: -0.33111727
• Molar Refractivity: 18.9878 cm^3
• Polarizability: 7.6132627 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 105.05 by atom % calculation
• Linear Formula: 13CH2(CO2H)2

DETAILS

Sigma Aldrich - 279447

Packaging
1 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.