sodium 3-(13C)methyl-2-oxo(3-2H)butanoate

• ChemBase ID: 172078
• Molecular Formular: C5H7NaO3
• Molecular Mass: 139.08970484
• Monoisotopic Mass: 139.0326432
• SMILES: [13CH3]C(C(=O)C(=O)[O-])C.[Na+]
• Canonical SMILES: [13CH3]C(C(=O)C(=O)[O-])C.[Na+]
• InChI: InChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1/i1+1
• InChIKey: WIQBZDCJCRFGKA-YTBWXGASSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(^1^3C)methyl-2-oxo(3-^2H)butanoate
• IUPAC Traditional name: sodium 3-(^1^3C)methyl-2-oxo(3-^2H)butanoate
• Synonyms: 3-Methyl-2-oxobutanoic Acid-13C,d Sodium Salt; Sodium 3-Methyl-2-oxobutanoate-13C,d; Sodium 3-Methyl-2-oxobutyrate-13C,d; Sodium Dimethylpyruvate-13C,d; Sodium α-Ketoisovalerate-13C,d; Sodium α-Oxoisovalerate-13C,d; α-Keto Isovaleric Acid-13C,d Sodium Salt

Database IDs

• PubChem SID: 164227988
• PubChem CID: 46782018

CALCULATED PROPERTIES

• Acid pKa: 3.3715856
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8053445
• LogD (pH = 7.4): -2.1005332
• Log P: 1.309396
• Molar Refractivity: 38.0282 cm^3
• Polarizability: 10.506555 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - K193503

A labelled α-keto ester derivative.