(S)-4-Benzyl-2-oxazolidinone - CAS 90719-32-7
Catalog: |
BB039932 |
Product Name: |
(S)-4-Benzyl-2-oxazolidinone |
CAS: |
90719-32-7 |
Synonyms: |
(4S)-4-(Phenylmethyl)-2-oxazolidinone; (-)-4-Benzyl-2-oxazolidinone; (4S)-4-(Phenylmethyl)-1,3-oxazolidin-2-one; (4S)-Benzyloxazolidin-2-one; 2-Oxazolidinone, 4-(phenylmethyl)-, (4S)-; 2-Oxazolidinone, 4-(phenylmethyl)-, (S)-; (4S)-(-)-4-(Phenylmethyl)-1,3-oxazolidin-2-one; (4S)-4-Benzyloxazolidin-2-one; (S)-(-)-4-Benzyl-1,3-oxazolidin-2-one; (S)-(-)-4-Benzyl-2-oxazolidinone; (S)-4-Benzyloxazolidin-2-one; (S)-4-Benzyloxy-2-azolidinone; (S)-4-Phenylmethyl-2-oxazolidinone; 4-(S)-Benzyl-2-oxazolidinone; 4S-(Phenylmethyl)oxazolidin-2-one; 4S-Benzyloxazolidin-2-one |
Related CAS: | 180917-48-0 (Deleted CAS) 102029-44-7 (R-isomer)
|
IUPAC Name: | (4S)-4-benzyl-1,3-oxazolidin-2-one |
Description: | An impurity of Zolmitriptan, which is a serotonin 5-HT1 B and D receptor agonist used for the treatment of migraine. |
Molecular Weight: | 177.20 |
Molecular Formula: | C10H11NO2 |
Canonical SMILES: | C1C(NC(=O)O1)CC2=CC=CC=C2 |
InChI: | InChI=1S/C10H11NO2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m0/s1 |
InChI Key: | OJOFMLDBXPDXLQ-VIFPVBQESA-N |
Boiling Point: | 398.8±9.0°C at 760 mmHg |
Melting Point: | 89-90°C |
Purity: | ≥95% |
Density: | 1.176±0.06 g/cm3 |
Solubility: | Soluble in Chloroform (Slightly), Methanol (Slightly) |
Appearance: | White to Off-white Solid |
Storage: | Store at 2-8°C |
MDL: | MFCD00064496 |
LogP: | 1.66630 |
GHS Hazard Statement: | H302 (94.57%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P260, P264, P270, P301+P312, P314, P330, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2021188829-A1 | Chemical Compounds | 20191220 |
WO-2021124155-A1 | Benzimidazole derivatives | 20191220 |
US-2021130369-A1 | Ras inhibitors | 20191104 |
WO-2021067836-A1 | Chinone-, hydrochinome- and naphthochinone-analogues of vatiquione for treatment of mitochondrial disorder diseases | 20191004 |
WO-2021062036-A1 | Jak inhibitors | 20190925 |
PMID | Publication Date | Title | Journal |
22270625 | 20111120 | A biomimetic polyketide-inspired approach to small-molecule ligand discovery | Nature chemistry |
21910047 | 20110801 | Stereoselective total synthesis of (+)-licochalcone E | Archives of pharmacal research |
11871872 | 20020308 | Enantioselective synthesis of N(alpha)-Fmoc protected (2S,3R)-3-phenylpipecolic acid. A constrained phenylalanine analogue suitably protected for solid-phase peptide synthesis | The Journal of organic chemistry |
Complexity: | 187 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 177.078978594 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 177.078978594 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 38.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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Oxazole/Thiazole
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