tert-butyl (2R,3S)-6-oxo-2,3-diphenylmorpholine-4-carboxylate

HCID 981230CAS 112741-49-8

기본 정보

표준 SMILES: CC(C)(C)OC(=O)N1CC(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIKey: MRUKRSQUUNYOFK-RBUKOAKNSA-N
분자식: C21H23NO4
평균 분자량: 353.4 g/mol
단동위원소 질량: 353.16270822

이름 및 식별자

우선 이름: tert-butyl (2R,3S)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
IUPAC: tert-butyl (2R,3S)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
영어명: tert-Butyl (2R,3S)-(-)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
분자식: C21H23NO4
분자량: 353.41

이름 및 동의어

112741-49-8tert-butyl (2R,3S)-6-oxo-2,3-diphenylmorpholine-4-carboxylateDTXSID90359675RefChem:891657DTXCID10310728627-288-6tert-Butyl (2R,3S)-(-)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate(2R,3S)-TERT-BUTYL 6-OXO-2,3-DIPHENYLMORPHOLINE-4-CARBOXYLATEMFCD000749554-Morpholinecarboxylicacid, 6-oxo-2,3-diphenyl-, 1,1-dimethylethyl ester, (2R,3S)-173397-90-5(2R,3S)-6-Oxo-2,3-diphenyl-4-morpholinecarboxylic Acid tert-Butyl Ester

이름 더 보기

CIVENTICHEM CV-2654CIVENTICHEM CV-26532-Oxo-7a-hydroxy Clopidogrel(5S,6R)-N-BoC-5,6-diphenyl-2-morpholinone(5S,6R)-N-Boc-5,6-diphenylmorpholin-2-onetert-butyl (2R,3S)-(-)-6-oxo-2,3-diphenyl-4-morph(5R,6S)-(-)-4-Boc-5,6-diphenyl-2-Morpholinone, 98%(2R,3S)-(-)-2,3-Diphenyl-6-oxomorpholine, N-BOC protected

(2R,3S)-(-)-N-Boc-6-oxo-2,3-diphenylmorpholine(2R,3S)-N-BOC-6-OXO-2,3- DIPHENYLMORPHOLINE(2R-cis)-6-Oxo-2,3-diphenyl-4-morpholinecarboxylic Acid 1,1-Dimethylethyl Ester; (5S,6R)-4-tert-Butoxycarbonyl-5,6-diphenyl-morpholin-2-one; (5S,6R)-5,6-Diphenyl-4-tert-butoxycarbonylmorpholin-2-onetert-butyl (2R,3S)-6-oxo-2,3-diphenyl-morpholine-4-carboxylateSCHEMBL3706217MRUKRSQUUNYOFK-RBUKOAKNSA-NSTR08272SC3521

데이터베이스 식별자

CAS: 112741-49-8
PubChem CID: 981230
DTXSID: DTXSID90359675
EC Number: 627-288-6
Nikkaji: J722.131B

물성

구조 계산 물성

XLogP: 3.9
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 26
형식 전하: 0
복잡도: 501

물리화학적 성질

녹는점: 206 °C · 206 °C (dec.)(lit.)
끓는 점: 509.6 · 509.6±50.0 °C(Predicted)
밀도: 1.175 · 1.175±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 아세톤(약간 용해됨, 가열, 초음파 처리), 클로로포름(약간 용해됨), DMSO(약간 용해됨, 초음파 처리)
물리적 상태: 고체
산도 계수 (pKa): -3.28 · -3.28±0.60(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-14-17(23)25-19(16-12-8-5-9-13-16)18(22)15-10-6-4-7-11-15/h4-13,18-19H,14H2,1-3H3/t18-,19+/m0/s1
InChIKey: MRUKRSQUUNYOFK-RBUKOAKNSA-N
SMILES: N1(C(OC(C)(C)C)=O)CC(=O)O[C@H](C2=CC=CC=C2)[C@@H]1C1=CC=CC=C1

화학적 성질

tert-Butyl (2R,3S)-(-)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate is Off-white Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2934999090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Tert-Butyl (2R,3S)-(-)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate is a reactant used in the preparation of (-)-Jorumycin, (-)-Renieramycin G, 3-epi-Jorumycin, and 3-epi-Renieramycin G and colla gen cross-link pyridinolines.