3-tert-Butoxycarbony-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic acid - CAS 196404-55-4
Catalog: |
BB053731 |
Product Name: |
3-tert-Butoxycarbony-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic acid |
CAS: |
196404-55-4 |
Synonyms: |
(4S,5R)-3-tert-Butoxycarbonyl-2-(4-anisyl)-4-phenyl-5-oxazolidinecarboxylic acid; (4S,5R)-2-(4-methoxyphenyl)-4-phenyl-3,5-oxazolidinedicarboxylic acid 3-(1,1-dimethylethyl)ester |
IUPAC Name: | (4S,5R)-2-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid |
Molecular Weight: | 399.44 |
Molecular Formula: | C22H25NO6 |
Canonical SMILES: | CC(C)(C)OC(=O)N1C(C(OC1C2=CC=C(C=C2)OC)C(=O)O)C3=CC=CC=C3 |
InChI: | InChI=1S/C22H25NO6/c1-22(2,3)29-21(26)23-17(14-8-6-5-7-9-14)18(20(24)25)28-19(23)15-10-12-16(27-4)13-11-15/h5-13,17-19H,1-4H3,(H,24,25)/t17-,18+,19?/m0/s1 |
InChI Key: | MSVWUXLRSKRKFZ-PAMZHZACSA-N |
Boiling Point: | 573.8ºC at 760 mmHg |
Melting Point: | 134-138ºC |
Purity: | 95% |
Density: | 1.238 |
Appearance: | Solid |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 574 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 2 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 399.16818752 |
Formal Charge: | 0 |
Heavy Atom Count: | 29 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 399.16818752 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 85.3 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.5 |
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