methyl (2S)-2,3-dihydroxy-2-methylpropanoate

• ChemBase ID: 167837
• Molecular Formular: C5H10O4
• Molecular Mass: 134.1305
• Monoisotopic Mass: 134.0579088
• SMILES: O(C(=O)[C@](CO)(O)C)C
• Canonical SMILES: C[C@@](C(=O)OC)(CO)O
• InChI: InChI=1S/C5H10O4/c1-5(8,3-6)4(7)9-2/h6,8H,3H2,1-2H3/t5-/m0/s1
• InChIKey: LDZHNDDCTKHCFG-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2,3-dihydroxy-2-methylpropanoate
• IUPAC Traditional name: methyl (2S)-2,3-dihydroxy-2-methylpropanoate
• Synonyms: Methyl (S)-2,3-Dihydroxy-2-methylpropionate; (2S)-2,3-Dihydroxy-2-methyl-propanoic Acid Methyl Ester 90%

Database IDs

• CAS Number: 147501-85-7
• PubChem SID: 162261970
• PubChem CID: 11252028

CALCULATED PROPERTIES

• Acid pKa: 11.842513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.94007975
• LogD (pH = 7.4): -0.9400952
• Log P: -0.94007957
• Molar Refractivity: 29.8659 cm^3
• Polarizability: 12.086805 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator