Methyl DL-mandelate - CAS 4358-87-6
Catalog: |
BB025427 |
Product Name: |
Methyl DL-mandelate |
CAS: |
4358-87-6 |
Synonyms: |
methyl 2-hydroxy-2-phenylacetate |
IUPAC Name: | methyl 2-hydroxy-2-phenylacetate |
Description: | Methyl DL-mandelate (CAS# 4358-87-6) is a substrate for lipase B from Candida antarctica. |
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 |
InChI Key: | ITATYELQCJRCCK-UHFFFAOYSA-N |
Boiling Point: | 135 °C (12 mmHg) |
Density: | 1.182 g/cm3 |
Appearance: | White to slightly yellow crystals, crystalline |
MDL: | MFCD00004493 |
LogP: | 0.89300 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
23571415 | 20130601 | Structure-based identification of OATP1B1/3 inhibitors | Molecular pharmacology |
21932062 | 20120501 | Enantioselective enzymatic hydrolysis of racemic drugs by encapsulation in sol-gel magnetic sporopollenin | Bioprocess and biosystems engineering |
21594758 | 20120201 | Theoretical study on chiral recognition mechanism of methyl mandelate enantiomers on permethylated β-cyclodextrin | Journal of molecular modeling |
21862026 | 20110923 | Characterization of an unusual adsorption behavior of racemic methyl-mandelate on a tris-(3,5-dimethylphenyl) carbamoyl cellulose chiral stationary phase | Journal of chromatography. A |
22113024 | 20110506 | Hydrolysis of triacetin catalyzed by immobilized lipases: effect of the immobilization protocol and experimental conditions on diacetin yield | Enzyme and microbial technology |
Complexity: | 150 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
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 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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