methyl (2S)-3-(benzyloxy)-2-hydroxypropanoate

• ChemBase ID: 800835
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)([C@H](COCc1ccccc1)O)OC
• Canonical SMILES: COC(=O)[C@H](COCc1ccccc1)O
• InChI: InChI=1S/C11H14O4/c1-14-11(13)10(12)8-15-7-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3/t10-/m0/s1
• InChIKey: ACBWWWIGOQIBMS-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-(benzyloxy)-2-hydroxypropanoate
• IUPAC Traditional name: methyl (2S)-3-(benzyloxy)-2-hydroxypropanoate
• Synonyms: (S)-3-Benzyloxy-2-hydroxy-propionic acid methyl ester

Database IDs

• CAS Number: 127744-28-9

CALCULATED PROPERTIES

• Acid pKa: 11.9367485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.994754
• LogD (pH = 7.4): 0.99474156
• Log P: 0.9947542
• Molar Refractivity: 54.5164 cm^3
• Polarizability: 21.630987 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%