CAS 130250-54-3 1-Tert-butyl 3-ethyl piperidine-1,3-dicarboxylate (HCID 357727)

기본 정보

CAS: 130250-54-3
표준 SMILES: CCOC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIKey: YCXCRFGBFZTUSU-UHFFFAOYSA-N
분자식: C13H23NO4
평균 분자량: 257.33 g/mol
단동위원소 질량: 257.16270822

이름 및 식별자

우선 이름: 1-Tert-butyl 3-ethyl piperidine-1,3-dicarboxylate
IUPAC: 1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate
현지명: 에틸1-Boc-3-피페리딘카르복실레이트
영어명: Ethyl 1-Boc-3-piperidinecarboxylate
분자식: C13H23NO4
분자량: 257.33

이름 및 동의어

1-tert-butyl 3-ethyl piperidine-1,3-dicarboxylateRefChem:436632623-370-0130250-54-3Ethyl 1-Boc-3-piperidinecarboxylateEthyl N-Boc-piperidine-3-carboxylateMFCD04116274Ethyl N-Boc-3-piperidinecarboxylate1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate1-Boc-3-piperidinecarboxylate ethyl esterethyl-1-Boc-3-piperidinecarboxylateEthyl 1-(tert-Butoxycarbonyl)-3-piperidinecarboxylate

이름 더 보기

에틸1-Boc-3-피페리딘카르복실레이트BOC-DL-NIPC-OETBOC-DL-PIC(3)-OETBOC-DL-PIC(3)-EOT1-BOC-ETHYL NIPECOTATEEthyl 1-Boc-nipecotateN-BOC S-ethyl nipecotateEthyl N-Boc-DL-nipecotate1-Boc-3-piperidinecarboxyLBOC-DLChemicalbook-PIC(3)-EOT

AKOS016339934PS-5172Piperidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester1-(1,1-Dimethylethyl) 3-ethyl 1,3-piperidinedicarboxylateEthyl (R)-N-Boc-piperidine-3-carboxylatetert-butyl 3-(ethoxycarbonyl)piperidinecarboxylateETHYL N-BOC-NIPECOTATEethyl-N-boc-n

데이터베이스 식별자

CAS: 130250-54-3
PubChem CID: 357727
DTXSID: DTXSID10326804
EC Number: 623-370-0
Nikkaji: J1.530.225I

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 18
형식 전하: 0
복잡도: 309

물리화학적 성질

녹는점: 31 · 31-35℃
끓는 점: 95 ℃/0.5mm · 95℃/0.5mm
밀도: 1.077 · 1.077±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: powder to lump
산도 계수 (pKa): -2.4 · -2.40±0.40(Predicted)
색상: 흰색에서 노란색, 주황색으로
BRN: 3614917 · 3614917
InChI: InChI=1S/C13H23NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3
InChIKey: YCXCRFGBFZTUSU-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC(C(OCC)=O)C1

화학적 성질

White powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 29333990
risk_code: 22-36-43-52
hazard_code: Xn
safety_code: 26
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Reactant for synthesis of:• ;GABAA receptor agonists1• ;Piperidine derivatives2• ;Selective TACE inhibitors3• ;HDL-elevating agents4• ;α-Sulfonyl hydroxamic acid derivatives5• ;chemicals in the Iboga-alkaloid family6