sodium (2S)-2,3-dihydroxy-3-methylbutanoate hydrate

• ChemBase ID: 154475
• Molecular Formular: C5H11NaO5
• Molecular Mass: 174.12761
• Monoisotopic Mass: 174.05041773
• SMILES: CC(C)([C@@H](C(=O)[O-])O)O.O.[Na+]
• Canonical SMILES: O[C@@H](C(O)(C)C)C(=O)[O-].O.[Na+]
• InChI: InChI=1S/C5H10O4.Na.H2O/c1-5(2,9)3(6)4(7)8;;/h3,6,9H,1-2H3,(H,7,8);;1H2/q;+1;/p-1/t3-;;/m1../s1
• InChIKey: KGRRZNPTTZIUMS-HWYNEVGZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-2,3-dihydroxy-3-methylbutanoate hydrate
• IUPAC Traditional name: sodium (2S)-2,3-dihydroxy-3-methylbutanoate hydrate
• Synonyms: (S)-2,3-Dihydroxy-3-methylbutanoic acid sodium salt; L(+)-α,β-Dihydroxyisovaleric acid sodium salt; (S)-Sodium 2,3-dihydroxyisovalerate hydrate

Database IDs

• MDL Number: MFCD18452829
• Beilstein Number: 4657323
• PubChem SID: 162248614
• PubChem CID: 55297122

CALCULATED PROPERTIES

• Acid pKa: 3.7976532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.52605
• LogD (pH = 7.4): -4.0850472
• Log P: -0.8215878
• Molar Refractivity: 40.2776 cm^3
• Polarizability: 11.740738 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: ≥95.0% (CE)
• Optical Purity: enantiomeric excess: ≥98.0%
• Empirical Formula (Hill Notation): C5H10O4

DETAILS

Sigma Aldrich - 43381

Biochem/physiol Actions
Metabolite in the pantothenate and CoA biosynthesis.