(R)-4-Benzyl-2-oxazolidinone - CAS 102029-44-7
Catalog: |
BB000753 |
Product Name: |
(R)-4-Benzyl-2-oxazolidinone |
CAS: |
102029-44-7 |
Synonyms: |
2-Oxazolidinone, 4-(phenylmethyl)-, (4R)-; (4R)-4-(Phenylmethyl)-2-oxazolidinone; 2-Oxazolidinone, 4-(phenylmethyl)-, (R)-; (+)-4-Benzyl-2-oxazolidinone; (4R)-4-(Phenylmethyl)-1,3-oxazolidin-2-one; (4R)-4-Benzyl-2-oxazolidinone; (4R)-4-Benzyloxazolidin-2-one; (R)-(+)-4-Benzyl-2-oxazolidinone; (R)-(+)-4-Benzyl-2-oxazolidinone; (R)-(+)-4-Benzyl-2-oxazolidone; (R)-4-(Phenylmethyl)-2-oxazolidinone; (R)-4-Benzyl-1,3-oxazolidin-2-one; (R)-4-Benzyl-2-oxooxazolidine; (R)-4-Benzyloxazolidin-2-one; 4(R)-Benzyloxazolidin-2-one |
Related CAS: | 167102-31-0 (Deleted CAS) 90719-32-7 (S-isomer)
|
IUPAC Name: | (4R)-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-/m1/s1 |
InChI Key: | OJOFMLDBXPDXLQ-SECBINFHSA-N |
Boiling Point: | 150-160°C at 0.5 Torr |
Melting Point: | 86°C |
Purity: | ≥95% |
Density: | 1.176±0.06 g/cm3 |
Solubility: | Soluble in Chloroform (Slightly), Ethyl acetate, Hexane |
Appearance: | White to Light Yellow Solid |
Storage: | Store at 2-8°C |
MDL: | MFCD00010846 |
LogP: | 1.66630 |
GHS Hazard Statement: | H315 (66.67%): 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 |
22270625 | 20111120 | A biomimetic polyketide-inspired approach to small-molecule ligand discovery | Nature 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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