sodium 2-cyano(1,2-13C2)acetate

• ChemBase ID: 165137
• Molecular Formular: C3H2NNaO2
• Molecular Mass: 109.02855968
• Monoisotopic Mass: 109.00503227
• SMILES: [13CH2]([13C](=O)[O-])C#N.[Na+]
• Canonical SMILES: [O-][13C](=O)[13CH2]C#N.[Na+]
• InChI: InChI=1S/C3H3NO2.Na/c4-2-1-3(5)6;/h1H2,(H,5,6);/q;+1/p-1/i1+1,3+1
• InChIKey: JAUCIKCNYHCSIR-CFARNWPNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-cyano(1,2-^1^3C₂)acetate
• IUPAC Traditional name: sodium 2-cyano(1,2-^1^3C₂)acetate
• Synonyms: Cyano-acetic Acid Sodium Salt-13C2; 2-Cyanoacetic Acid Sodium Salt-13C2; Sodium Cyanoacetate-13C2; 2-Cyano-acetic Acid Sodium Salt-13C2

Database IDs

• PubChem SID: 162259270
• PubChem CID: 71315051

CALCULATED PROPERTIES

• Acid pKa: 2.0615218
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.453891
• LogD (pH = 7.4): -3.7959578
• Log P: -0.2731684
• Molar Refractivity: 28.8042 cm^3
• Polarizability: 6.657823 Å^3
• Polar Surface Area: 63.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol; Water