Methyl (S)-(+)-Mandelate - CAS 21210-43-5
Catalog: |
BB016690 |
Product Name: |
Methyl (S)-(+)-Mandelate |
CAS: |
21210-43-5 |
Synonyms: |
(2S)-2-hydroxy-2-phenylacetic acid methyl ester; methyl (2S)-2-hydroxy-2-phenylacetate |
IUPAC Name: | methyl (2S)-2-hydroxy-2-phenylacetate |
Description: | Methyl (S)-(+)-Mandelate (CAS# 21210-43-5) is a compound useful in organic synthesis. |
Molecular Weight: | 166.17 |
Molecular Formula: | C9H10O3 |
Canonical SMILES: | COC(=O)C(C1=CC=CC=C1)O |
InChI: | InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m0/s1 |
InChI Key: | ITATYELQCJRCCK-QMMMGPOBSA-N |
Boiling Point: | 138 °C / 16 mmHg |
Melting Point: | 56-58 °C |
Flash Point: | >110 °C(230 °F) |
Purity: | ≥ 99 % |
Density: | 1.182 g/cm3 |
Appearance: | Powder or crystals |
Storage: | Room temperature. |
MDL: | MFCD00064246 |
LogP: | 0.89300 |
Precautionary Statement: | P261 - P305 - P351 - P338 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113493424-A | R/S-mandelic acid thioether derivatives containing 1,3, 4-oxadiazole structure and application thereof | 20210707 |
CN-112125837-A | Preparation method of avibactam intermediate | 20201020 |
CN-112174909-A | Preparation method of aprepitant intermediate | 20201020 |
US-2020308089-A1 | Synthesis of fluoro hemiacetals via transition metal-catalyzed fluoro ester and carboxamide hydrogenation | 20190401 |
WO-2020114499-A1 | Tyrosine kinase inhibitors, compositions and methods there of | 20181207 |
PMID | Publication Date | Title | Journal |
20049620 | 20100301 | Biochemical characterization of a recombinant short-chain NAD(H)-dependent dehydrogenase/reductase from Sulfolobus acidocaldarius | Extremophiles : life under extreme conditions |
17851400 | 20070312 | N-methyl-(R)-3-(tert-butyl)-sulfinyl-1,4-dihydropyridine: a novel NADH model compound | Molecules (Basel, Switzerland) |
15307798 | 20040815 | Validation of the accuracy of the perturbation peak method for determination of single and binary adsorption isotherm parameters in LC | Analytical chemistry |
14738385 | 20040101 | Micromide and guamamide: cytotoxic alkaloids from a species of the marine cyanobacterium Symploca | Journal of natural products |
12398004 | 20021007 | Atropoisomeric quinolinium salt promoting the access to both enantiomeric forms of methyl mandelate: a versatile NADH mimic | Chemical communications (Cambridge, England) |
Complexity: | 150 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 166.062994177 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 166.062994177 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 46.5 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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