methyl (2S)-2,3-dihydroxypropanoate

• ChemBase ID: 799686
• Molecular Formular: C4H8O4
• Molecular Mass: 120.10392
• Monoisotopic Mass: 120.04225874
• SMILES: C(=O)([C@H](CO)O)OC
• Canonical SMILES: COC(=O)[C@H](CO)O
• InChI: InChI=1S/C4H8O4/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m0/s1
• InChIKey: COFCNNXZXGCREM-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2,3-dihydroxypropanoate
• IUPAC Traditional name: methyl (2S)-2,3-dihydroxypropanoate
• Synonyms: (S)-methyl 2,3-dihydroxypropanoate

Database IDs

• CAS Number: 10303-88-5

CALCULATED PROPERTIES

• Acid pKa: 11.946086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3728455
• LogD (pH = 7.4): -1.3728578
• Log P: -1.3728454
• Molar Refractivity: 25.1526 cm^3
• Polarizability: 10.284849 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%