sodium 3-(13C)methyl-2-oxo(1,2,3,4-13C4,3-2H)butanoate

• ChemBase ID: 172079
• Molecular Formular: C5H7NaO3
• Molecular Mass: 143.06032419
• Monoisotopic Mass: 143.04606256
• SMILES: [13CH3][13CH]([13C](=O)[13C](=O)[O-])[13CH3].[Na+]
• Canonical SMILES: [13CH3][13CH]([13C](=O)[13C](=O)[O-])[13CH3].[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+1,2+1,3+1,4+1,5+1
• InChIKey: WIQBZDCJCRFGKA-JFGXUQBHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(^1^3C)methyl-2-oxo(1,2,3,4-^1^3C₄,3-^2H)butanoate
• IUPAC Traditional name: sodium 3-(^1^3C)methyl-2-oxo(1,2,3,4-^1^3C₄,3-^2H)butanoate
• Synonyms: Sodium 3-Methyl-2-oxobutyrate-13C5,d; Sodium Dimethylpyruvate-13C5,d; Sodium α-Ketoisovalerate-13C5,d; Sodium α-Oxoisovalerate-13C5,d; α-Keto Isovaleric Acid-13C5,d Sodium Salt; Sodium 3-Methyl-2-oxobutanoate-13C5,d; 3-Methyl-2-oxobutanoic Acid-13C5,d Sodium Salt

Database IDs

• PubChem SID: 164227989
• PubChem CID: 46782020

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 - K193504

A labelled α-keto ester derivative.