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

HCID 853161CAS 16251-45-9

기본 정보

표준 SMILES: C[C@@H]1NC(=O)O[C@@H]1c1ccccc1
InChIKey: PPIBJOQGAJBQDF-CBAPKCEASA-N
분자식: C10H11NO2
평균 분자량: 177.2 g/mol
단동위원소 질량: 177.07897859

이름 및 식별자

우선 이름: 4-Methyl-5-phenyl-2-oxazolidinone, (4S,5R)-
IUPAC: (4S,5R)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
영어명: (4S,5R)-(-)-4-METHYL-5-PHENYL-2-OXAZOLIDINONE
분자식: C10H11NO2
분자량: 177.2

이름 및 동의어

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

이름 더 보기

(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-

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 199

물리화학적 성질

녹는점: 121 · 121-123 °C(lit.)
끓는 점: 309.12 °C · 309.12°C (rough estimate)
밀도: 1.1607 · 1.1607 (rough estimate)
굴절률: 1.5168 · 1.5168 (estimate)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 12.35 · 12.35±0.60(Predicted)
물리적 상태: 고체
색상: 회백색
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

화학적 성질

white crystals

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 29269090
safety_code: 24/25-25-24
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도(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.