(4S,5R)-(-)-4-メチル-5-フェニル-2-オキサゾリジノン

4-Methyl-5-phenyl-2-oxazolidinone, (4S,5R)-

HCID 853161CAS 16251-45-9

部分構造検索類似構造を探す

基本情報

標準SMILES: C[C@@H]1NC(=O)O[C@@H]1c1ccccc1
InChIKey: PPIBJOQGAJBQDF-CBAPKCEASA-N
分子式: C10H11NO2
平均分子量: 177.2 g/mol
単同位体質量: 177.07897859

名称と識別子

優先名称: 4-Methyl-5-phenyl-2-oxazolidinone, (4S,5R)-
IUPAC: (4S,5R)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
現地名: (4S,5R)-(-)-4-メチル-5-フェニル-2-オキサゾリジノン
英語名: (4S,5R)-(-)-4-METHYL-5-PHENYL-2-OXAZOLIDINONE
分子式: C10H11NO2
分子量: 177.2

名称と別名

16251-45-9(4S,5R)-(-)-4-Methyl-5-phenyl-2-oxazolidinone(4S,5R)-4-methyl-5-phenyl-1,3-oxazolidin-2-one2-Oxazolidinone, 4-methyl-5-phenyl-, (4S,5R)-4KSX5DI61K4-Methyl-5-phenyl-2-oxazolidinone, (4S,5R)-2-Oxazolidinone, 4-methyl-5-phenyl-, (4S-cis)-2-Oxazolidinone, 4-methyl-5-phenyl-, (4S,5R)-(-)-RefChem:525356846-836-7(4S,5R)-4-Methyl-5-phenyloxazolidin-2-oneMFCD00066226

名称をさらに表示

(4S,5R)-(-)-4-メチル-5-フェニル-2-オキサゾリジノン(4S,5R)-(-)-4-Methyl-5-phenyl-2-oxazolidinone 99%TB-2041(4S,5R)-(-)-4-Methyl-5-Phenyl-2-(4S,5R)-(-)-4-METHYL-5-PHENYLOXAZOLIDIN-5R)-(-)-4-METHYL-5-PHENYL-2-OXAZOLIDINONE(4S,5R)-(-)-4-Methyl-5-Phenyl-2-Oxazolidone2-Oxazolidinone, 4-Methyl-5-Phenyl-,(4S-Cis-(4S,5R)-(-)-4-METHYL-5-PHENYLOXAZOLIDIN-2-ONE

28044-22-6(4S,5r)-4-methyl-5-phenyl-2-oxazolidinone2-Oxazolidinone, 4-methyl-5-phenyl-, cis-cis-4-Methyl-5-phenyloxazolidin-2-one4-Methyl-5-phenyl-2-oxazolidinone, cis-PZO2G7843G(4S,5R)-4-methyl-5-phenyl-oxazolidin-2-one2-Oxazolidinone, 4-methyl-5-phenyl-, (4R,5S)-rel-

データベース識別子

CAS: 16251-45-9、28044-22-6、77943-39-6
PubChem CID: 853161
DTXSID: DTXSID40864668
UNII: 4KSX5DI61K、PZO2G7843G
EC Number: 846-836-7
Nikkaji: J411.517A

物性

構造計算による物性

XLogP: 1.7
極性表面積: 38.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 199

物理化学的性質

融点: 121 · 121-123 °C(lit.)
沸点: 309.12 °C · 309.12°C (rough estimate)
比重(密度): 1.1607 · 1.1607 (rough estimate)
屈折率: 1.5168 · 1.5168 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 12.35 · 12.35±0.60(Predicted)
外見: solid
色: Off-white
InChI: InChI=1S/C10H11NO2/c1-7-9(13-10(12)11-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,11,12)/t7-,9-/m0/s1
InChIKey: PPIBJOQGAJBQDF-CBAPKCEASA-N
SMILES: O1[C@H](C2=CC=CC=C2)[C@H](C)NC1=O
CAS データベース: 16251 · 16251-45-9(CAS DataBase Reference)

化学的性質

化学的特性white crystals

安全と法規制

安全データ

wgk: 3
hs_code: 29269090
safety_code: 24/25-25-24
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用(4S,5R)-(-)-4-Methyl-5-phenyl-2-oxazolidinone may be used to synthesize (4S,5R)-N-tert-butyloxycarbonyl)-4-methyl-5-carboxy-2-oxazolidinone and (+)-pumiliotoxin B.