(S)-(+)-N-(2,3-Epoxypropyl)phthalimide

HCID 719412CAS 161596-47-0

기본 정보

표준 SMILES: O=C1c2ccccc2C(=O)N1C[C@H]1CO1
InChIKey: DUILGEYLVHGSEE-ZETCQYMHSA-N
분자식: C11H9NO3
평균 분자량: 203.19 g/mol
단동위원소 질량: 203.05824315

이름 및 식별자

우선 이름: (S)-(+)-N-(2,3-Epoxypropyl)phthalimide
IUPAC: 2-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dione
영어명: (S)-(+)-Glycidyl Phthalimide
분자식: C11H9NO3
분자량: 203.19

이름 및 동의어

(S)-(+)-N-(2,3-Epoxypropyl)phthalimide2-[(2S)-2-oxiranylmethyl]-1H-isoindole-1,3(2H)-dione2-((2S)-2-Oxiranylmethyl)-1H-isoindole-1,3(2H)-dioneRefChem:407639605-259-9161596-47-0(S)-N-Glycidylphthalimide(S)-2-(OXIRAN-2-YLMETHYL)ISOINDOLINE-1,3-DIONE(S)-(+)-Glycidyl PhthalimideN-(S)-GlycidylphthalimideMFCD04973350(s)-glycidyl phthalimide

이름 더 보기

PHTHALS-Glycidyl Phthalamide(S)-2-OXIRANYLMETHYL-ISOINDOLE-1,3-DIONE2-[[(2S)-oxiran-2-yl]methyl]isoindoline-1,3-dione2-[(2S)-ox(S)-(+)-GL

9GA7C6L4S52-[[(2S)-oxiran-2-yl]methyl]isoindole-1,3-dioneRivaroxaban Impurity 92(S)-N-(2,3-Epoxypropyl)phthalimideGlycidyl phthalimide, (S)-1H-Isoindole-1,3(2H)-dione, 2-[(2S)-2-oxiranylmethyl]-DTXSID80352110(S)-Glycidyl phthalimide [USP-RS]

데이터베이스 식별자

CAS: 161596-47-0
PubChem CID: 719412
DTXSID: DTXSID80352110
UNII: 9GA7C6L4S5
EC Number: 454-720-9、605-259-9
Nikkaji: J2.782.026C

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 49.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 291

물리화학적 성질

녹는점: 102 °C · 102 °C
끓는 점: 347.4 · 347.4±15.0 °C(Predicted)
밀도: 1.446 · 1.446±0.06 g/cm3(Predicted)
증기압: 0.001 · 0.001-2.17Pa at 25-90.25℃
굴절률: 10 ° · 10 ° (C=2.2, CHCl3)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
산도 계수 (pKa): -2.24 · -2.24±0.20(Predicted)
물리적 상태: 고체
색상: 하얀색
InChI: InChI=1S/C11H9NO3/c13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7/h1-4,7H,5-6H2/t7-/m0/s1
InChIKey: DUILGEYLVHGSEE-ZETCQYMHSA-N
SMILES: C1(=O)C2=C(C=CC=C2)C(=O)N1C[C@H]1CO1
LogP: 1.2 at · 1.2 at 40℃

화학적 성질

White powder

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H317 (46.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P203, P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P318, P321, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 152 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H317 (90%): May cause an allergic skin reaction [Warning Sensitization, Skin]

유해성 정보

Regulatory InformationStatus: Active Update: 13-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/31356

Hazard Classes and Categories · 2건

Skin Sens. 1 (90%)

Skin Sens. 1 (46.1%)

안전 데이터

wgk: 2
HS 번호: 29252900
risk_code: 41
hazard_code: Xi
safety_code: 26-39
Hazard Classifications: Eye Dam. 1
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야

용도(S)-(+)-Glycidyl Phthalimide is a phthalimide derivative used as an intermediate in the preparation of the antibiotic Linezolid (L466500). It is also a key intermediate of rivaroxaban.