4-OXO-3,4-DIHYDRO-2H-피리딘-1-카르복실산tert-부틸에스테르

tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylate

HCID 22495568CAS 325486-45-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)OC(=O)N1C=CC(=O)CC1
InChIKey: HUBLTIMZFCYNES-UHFFFAOYSA-N
분자식: C10H15NO3
평균 분자량: 197.23 g/mol
단동위원소 질량: 197.10519334

이름 및 식별자

우선 이름: tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylate
IUPAC: tert-butyl 4-oxo-2,3-dihydropyridine-1-carboxylate
현지명: 4-OXO-3,4-DIHYDRO-2H-피리딘-1-카르복실산tert-부틸에스테르
영어명: 4-Oxo-3,4-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
분자식: C10H15NO3
분자량: 197.23

이름 및 동의어

tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylateDTXSID30626191RefChem:1099565DTXCID70576944325486-45-1tert-butyl 4-oxo-2,3-dihydropyridine-1-carboxylate4-Oxo-3,4-dihydro-2H-pyridine-1-carboxylic acid tert-butyl esterMFCD084374784-Oxo-3,4-dihydro-2H-pyridine-1-carboxylicacid tert-butyl ester1-Boc-4-oxo-2,3-dihydropyridine1-Boc-2,3-dihydropyridin-4(1H)-oneEN300-729578

이름 더 보기

4-OXO-3,4-DIHYDRO-2H-피리딘-1-카르복실산tert-부틸에스테르tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)4-Oxo-1,2,3,4-tetrahydropyridine, N-BOC protected1-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydropyridin-4-onetert-Butyl 1,4,5,6-tetrahydro-4-oxopyridine-1-carboxylate1(2H)-Pyridinecarboxylic acid, 3,4-dihydro-4-oxo-, 1,1-diMethylethyl ester

tert-Butyl4-oxo-3,4-dihydropyridine-1(2H)-carboxylateFT-0686117A875588SCHEMBL2600437HUBLTIMZFCYNES-UHFFFAOYSA-NTERT-BUTYL 4-OXO-1,2,3,4-TETRAHYDROPYRIDINE-1-CARBOXYLATEAKOS006289859AC-37326

데이터베이스 식별자

CAS: 325486-45-1
PubChem CID: 22495568
DTXSID: DTXSID30626191
EC Number: 803-430-4

물성

구조 계산 물성

XLogP: 0.7
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: 276

물리화학적 성질

녹는점: 53 · 53-54℃
끓는 점: 286.3 · 286.3±33.0 °C(Predicted)
밀도: 1.13 · 1.130±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: 고체
산도 계수 (pKa): -4.15 · -4.15±0.20(Predicted)
색상: 하얀색
InChI: InChI=1S/C10H15NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4,6H,5,7H2,1-3H3
InChIKey: HUBLTIMZFCYNES-UHFFFAOYSA-N
SMILES: C1N(C(OC(C)(C)C)=O)C=CC(=O)C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H411 (95.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesEye Irrit. 2A (100%)；Aquatic Chronic 2 (95.1%)

안전 데이터

wgk: 3
ridadr: UN 3077 9 / PGIII
HS 번호: 2933399990
risk_code: 36-52
hazard_code: Xi
safety_code: 26
Hazard Classifications: Aquatic Chronic 2Eye Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

공급사50 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

奥思恩（北京）科技有限公司18201687790 18201687790 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

연결된 노트

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