tert-Butyl 4-oxopiperidine-1-carboxylate

HCID 735900CAS 79099-07-3

기본 정보

표준 SMILES: CC(C)(C)OC(=O)N1CCC(=O)CC1
InChIKey: ROUYFJUVMYHXFJ-UHFFFAOYSA-N
분자식: C10H17NO3
평균 분자량: 199.25 g/mol
단동위원소 질량: 199.1208434

이름 및 식별자

우선 이름: tert-Butyl 4-oxopiperidine-1-carboxylate
IUPAC: tert-butyl 4-oxopiperidine-1-carboxylate
영어명: N-(tert-Butoxycarbonyl)-4-piperidone
분자식: C10H17NO3
분자량: 199.25

이름 및 동의어

tert-Butyl 4-Oxopiperidine-1-carboxylateRefChem:894119616-664-579099-07-31-Boc-4-piperidoneN-Boc-4-piperidonen-(tert-butoxycarbonyl)-4-piperidone1-t-boc-4-piperidone1-boc-piperidin-4-onen-tert-butoxycarbonyl-4-piperidoneMFCD00151800Boc-4-piperidone

이름 더 보기

N-BOC-PIPERIDONEN-tert-butyloxycarbonylpiperidin-4-oneN-BOC-4-PIPERIDINONE

1-(tert-Butoxycarbonyl)-4-piperidoneN-BOC-piperidin-4-one1-Boc-4-piperidinone1-tert-Butoxycarbonylpiperidin-4-one4-oxo-piperidine-1-carboxylic acid tert-butyl estertert-Butyl 4-oxo-1-piperidinecarboxylatetert-butyl 4-oxopiperidinecarboxylate1-(TERT-BUTOXYCARBONYL)-4-OXOPIPERIDINE

데이터베이스 식별자

CAS: 79099-07-3
PubChem CID: 735900
DTXSID: DTXSID60352875
UNII: KEX4ZX3CGQ
EC Number: 616-664-5
Nikkaji: J305.985E

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 46.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 232

실험 및 물리화학적 성질

DrugsDEA NFLIS-Drug Category -> Fentanyl and Fentanyl-related

물리화학적 성질

녹는점: 73 · 73-77 °C (lit.)
끓는 점: 336.77 °C · 336.77°C (rough estimate)
밀도: 1.1249 · 1.1249 (rough estimate)
굴절률: 1.461 · 1.4610 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: 결정성 분말
산도 계수 (pKa): -1.58 · -1.58±0.20(Predicted)
색상: 흰색에서 약간 노란색
수용성: 약간 용해됨
BRN: 3650236 · 3650236
InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4-7H2,1-3H3
InChIKey: ROUYFJUVMYHXFJ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(=O)CC1

화학적 성질

Light Yellow Powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 30.8% (4 of 13) of reports.

Warning

H302 (30.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 13 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 1건

List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

Hazard Classes and CategoriesAcute Tox. 4 (30.8%)

안전 데이터

wgk: 3
HS 번호: 29333990
risk_code: 36/38-22-36/37/38-20/21/22
hazard_code: Xn,Xi
safety_code: 37/39-26-36-24/25
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

DEA Listed Chemicals · 2건

1-boc-4-piperidone (tert-butyl 4-oxopiperidine-1-carboxylate) and its salts

A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

응용 분야

용도1-Boc-4-piperidone is used as a pharmaceutical intermediate. It is involved in the preparation of 1-piperidin-4-yl-substituted butyro- and valerolactams.