Ethyl 4-oxo-1-piperidinecarboxylate

HCID 34767CAS 29976-53-2

기본 정보

표준 SMILES: CCOC(=O)N1CCC(=O)CC1
InChIKey: LUBGFMZTGFXIIN-UHFFFAOYSA-N
분자식: C8H13NO3
평균 분자량: 171.19 g/mol
단동위원소 질량: 171.08954328

이름 및 식별자

우선 이름: Ethyl 4-oxo-1-piperidinecarboxylate
IUPAC: ethyl 4-oxopiperidine-1-carboxylate
영어명: N-Carbethoxy-4-piperidone
분자식: C8H13NO3
분자량: 171.19

이름 및 동의어

N-Carbethoxy-4-piperidone29976-53-2Ethyl 4-oxopiperidine-1-carboxylateEthyl 4-oxo-1-piperidinecarboxylate1-Carbethoxy-4-piperidoneN-Carboethoxy-4-piperidone4-Oxo-1-piperidinecarboxylic acid ethyl ester1-(Ethoxycarbonyl)-4-piperidoneN-Ethoxycarbonyl-4-piperidone1-Ethoxycarbonyl-4-piperidinoneDTXSID0057704UNII-7H5JX1S259

이름 더 보기

1-ETHOXYCARBONYL-4-PIPERIDONELoratadine EP IMpurity HLUBE-007AURORA KA-3057N-Carbethoxypiperidonecarbethoxy-4-piperidone

N-Ethoxycarbonyl-4-piperidinone7H5JX1S259EINECS 249-984-5NSC-139022n-carbethoxy-4-piperidinoneDTXCID8031493NSC 1390221-(CARBOETHOXY)-4-PIPERIDINONE

데이터베이스 식별자

CAS: 29976-53-2
PubChem CID: 34767
DTXSID: DTXSID0057704
UNII: 7H5JX1S259
EC Number: 249-984-5
Nikkaji: J27.978A

물성

구조 계산 물성

XLogP: -0.1
극성 표면적: 46.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 181

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

끓는 점: 95 · 95-98 °C (1 mmHg)
밀도: 1.135 g/mL · 1.135 g/mL at 25 °C (lit.)
증기압: 0.2 · 0.2-0.37Pa at 20-25℃
굴절률: 20 · n20/D 1.475(lit.)
인화점: 190 °F · 190 °F
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 액체
산도 계수 (pKa): -1.59 · -1.59±0.20(Predicted)
색상: 무색~담황색 투명
수소이온지수(pH): 4.6 · 4.6 (H2O, 20℃)(saturated solution)
수용성: 약간 용해됨
BRN: 640967 · 640967
InChI: 1S/C8H13NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3
InChIKey: LUBGFMZTGFXIIN-UHFFFAOYSA-N
SMILES: CCOC(=O)N1CCC(=O)CC1
LogP: 0 at · 0 at 20℃ and pH6.5-6.7

화학적 성질

clear colorless to pale yellow colored liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

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

Danger

H302 (46.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 13 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.