CAS 166815-96-9 1-(tert-Butoxycarbonyl)-4-((p-toluenesulfonyloxy)methyl)piperidine (HCID 10642851)

기본 정보

CAS: 166815-96-9
표준 SMILES: Cc1ccc(S(=O)(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: DARTVAOOTJKHQW-UHFFFAOYSA-N
분자식: C18H27NO5S
평균 분자량: 369.5 g/mol
단동위원소 질량: 369.16099396

이름 및 식별자

우선 이름: 1-(tert-Butoxycarbonyl)-4-((p-toluenesulfonyloxy)methyl)piperidine
IUPAC: tert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
현지명: N-TERT-BUTOXYCARBONYL-4-(4-TOLUENESULFONYLOXYMETHYL)피페리딘
영어명: N-tert-Butoxycarbonyl-4-(4-toluenesulfonyloxymethyl)piperidine
분자식: C18H27NO5S
분자량: 369.48

이름 및 동의어

1-(tert-Butoxycarbonyl)-4-[(p-toluenesulfonyloxy)methyl]piperidine1-(tert-Butoxycarbonyl)-4-((p-toluenesulfonyloxy)methyl)piperidineRefChem:428694682-427-8166815-96-9tert-butyl 4-((tosyloxy)methyl)piperidine-1-carboxylateN-Boc-4-(4-Toluenesulfonyloxymethyl)piperidineN-TERT-BUTOXYCARBONYL-4-(4-TOLUENESULFONYLOXYMETHYL)PIPERIDINEMFCD058647401-Boc-4-(tosyloxymethyl)piperidinetert-butyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}piperidine-1-carboxylate1-Boc-4-[(tosyloxy)methyl]piperidine

이름 더 보기

N-TERT-BUTOXYCARBONYL-4-(4-TOLUENESULFONYLOXYMETHYL)피페리딘tert-Butyl 4-((tosyloxy)1-N-bOC-4-(4-TOLUENESULFONYLOXYMETHYL)PIPERIDINE1-Boc-4-(p-toluenesulfonyloxymethyl)piperidine,96%1-Boc-4-(p-toluenesulfonyloxyMethyl)piperidine, 96%N-tert-Butoxycarbonyl-4-(4-toluenesulfonyloxymethyl)

tert-butyl 4-(tosyloxymethyl)piperidine-1-carboxylateTert-butyl 4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate1-(tert-Butoxycarbonyl)-4-(tosyloxymethyl)piperidine1-Boc-4-(p-toluenesulfonyloxymethyl)piperidinetert-butyl 4-({[(4-methylphenyl)sulfonyl]oxy}methyl)piperidine-1-carboxylate1-piperidinecarboxylic acid, 4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, 1,1-dimethylethyl esterF2167-0074t-butyl 4-((tosyloxy)methyl)piperidine-1-carboxylate

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 81.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 25
형식 전하: 0
복잡도: 533

물리화학적 성질

녹는점: 74 · 74-76℃
끓는 점: 487.8 · 487.8±18.0 °C(Predicted)
밀도: 1.174 · 1.174±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): -1.94 · -1.94±0.40(Predicted)
색상: White to Orange to Green
InChI: InChI=1S/C18H27NO5S/c1-14-5-7-16(8-6-14)25(21,22)23-13-15-9-11-19(12-10-15)17(20)24-18(2,3)4/h5-8,15H,9-13H2,1-4H3
InChIKey: DARTVAOOTJKHQW-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(COS(C2=CC=C(C)C=C2)(=O)=O)CC1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 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 (66.7%)

안전 데이터

HS 번호: 2933399990
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도tert-Butyl 4-((tosyloxy)methyl)piperidine-1-carboxylate is a useful intermediate used in the preparation of biologically active molecules with pharmacological applications.