N-Boc-p-toluenesulfonamide

HCID 688170CAS 18303-04-3

기본 정보

표준 SMILES: Cc1ccc(S(=O)(=O)NC(=O)OC(C)(C)C)cc1
InChIKey: DUTLOVSBVBGNDM-UHFFFAOYSA-N
분자식: C12H17NO4S
평균 분자량: 271.33 g/mol
단동위원소 질량: 271.0878292

이름 및 식별자

우선 이름: N-Boc-p-toluenesulfonamide
IUPAC: tert-butyl N-(4-methylphenyl)sulfonylcarbamate
영어명: N-(TERT-BUTOXYCARBONYL)-P-TOLUENESULFONAMIDE
분자식: C12H17NO4S
분자량: 271.33

이름 및 동의어

18303-04-3N-Boc-p-toluenesulfonamideDTXSID90350809RefChem:363502DTXCID90301876N-(tert-Butoxycarbonyl)-p-toluenesulfonamidetert-Butyl tosylcarbamateMFCD00134267tert-butyl N-(4-methylphenyl)sulfonylcarbamateN-Boc-4-tolylsulfonamidetert-butyl N-(4-methylbenzenesulfonyl)carbamateN-Boc-4-toluenesulfonamide

이름 더 보기

TsNBocLABOTEST-BB LT00453242N-Boc-toluenesulfonamidetert-Butyl N-tosylcarbamate(tert-Butoxycarbonyl)tosylamine

SCHEMBL497667tert-Butyl N-(p-tosyl)carbamateFS-3882CS-0037692N-(p-tolylsulfonyl)-carbamic acid tert-butyl ester(tert-butoxy)-N-[(4-methylphenyl)sulfonyl]carboxamideN-Boc-4-methylbenzenesulfonamideCarbamic acid, [(4-methylphenyl)sulfonyl]-, 1,1-dimethylethyl ester

데이터베이스 식별자

CAS: 18303-04-3
PubChem CID: 688170
DTXSID: DTXSID90350809
Nikkaji: J145.915E

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 80.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 18
형식 전하: 0
복잡도: 383

물리화학적 성질

녹는점: 121 · 121-123 °C(lit.)
밀도: 1.201 · 1.201±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 25 mg/mL, · 클로로포름: 용해성25mg/mL, 투명, 무색
물리적 상태: powder to crystal
산도 계수 (pKa): 4.84 · 4.84±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C12H17NO4S/c1-9-5-7-10(8-6-9)18(15,16)13-11(14)17-12(2,3)4/h5-8H,1-4H3,(H,13,14)
InChIKey: DUTLOVSBVBGNDM-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NS(C1=CC=C(C)C=C1)(=O)=O

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 29350090
safety_code: 24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 3건

개요N-(TERT-BUTOXYCARBONYL)-P-TOLUENESULFONAMIDE is an useful component in Mitsunobu reactions for the direct preparation of protected amines from alcohols.

용도N-(tert-Butoxycarbonyl)-p-toluenesulfonamide may be used in the preparation of enyne amide, precursor for Pauson-Khand reaction.

일반 설명N-(tert-Butoxycarbonyl)-p-toluenesulfonamide is a N-substituted sulphonamide and its reaction with N-trityl L-serine esters under Mitsunobu reaction conditions is reported. It can be directly coupled with primary, secondary and allylic alcohols under Mitsunobu conditions to afford various sulfonyl-protected amines.