기본 정보
- 표준 SMILES
CCOC(=O)C1CCCNC1- InChIKey
XIWBSOUNZWSFKU-UHFFFAOYSA-N- 분자식
- C8H15NO2
- 평균 분자량
- 157.21 g/mol
- 단동위원소 질량
- 157.11027872
개요
RN given refers to cpd without isomeric designation
이름 및 식별자
- 우선 이름
- Ethyl nipecotate
- IUPAC
- ethyl piperidine-3-carboxylate
- 영어명
- Ethyl nipecotate
- 분자식
- C8H15NO2
- 분자량
- 157.21
이름 및 동의어
Ethyl nipecotate5006-62-2Nipecotic acid ethyl esterDTXSID301316669RefChem:596383DTXCID50219847225-681-3Ethyl piperidine-3-carboxylate71962-74-8Ethyl 3-piperidinecarboxylate3-piperidinecarboxylic acid ethyl esterMFCD00005991
이름 더 보기
nipecotateNSC 158451ETHYL NIPECOATEETHYL NIPCOTATEEthyl nipicotateethylenipecotate
3-piperidinecarboxylic acid, ethyl esterPiperidine-3-carboxylic acid ethyl esterETHYLPiperidine-3-carboxylate3-ethoxycarbonylpiperidinAKOS000119413NSC-158451ethylnipecotateEN300-20335
데이터베이스 식별자
- CAS
5006-62-2、71962-74-8- PubChem CID
- 98969
- DTXSID
DTXSID301316669- ChEMBL
CHEMBL348637- UNII
- KM2VNQ6LJQ
- EC Number
- 225-681-3、276-211-9
- Nikkaji
- J27.972B
물성
구조 계산 물성
- XLogP
- 0.1
- 극성 표면적
- 38.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 136
물리화학적 성질
- 녹는점
- 165 · 165-167 °C
- 끓는 점
- 102 · 102-104 °C/7 mmHg (lit.)
- 밀도
- 1.012 g/mL · 1.012 g/mL at 25 °C (lit.)
- 증기압
- 7.78 Pa · 7.78Pa at 25℃
- 굴절률
- 20 · n20/D 1.460(lit.)
- 인화점
- 195 °F · 195 °F
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- 용해도
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 산도 계수 (pKa)
- 9.35 · 9.35±0.10(Predicted)
- 물리적 상태
- 액체
- 색상
- 투명한 무색~황갈색
- Specific Gravity
- 1.011 · 1.011.012
- 수용성
- 혼용 가능
- BRN
- 118388 · 118388
- InChI
- 1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3
- InChIKey
- XIWBSOUNZWSFKU-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C1CCCNC1
- LogP
- 1.15 · 1.15
화학적 성질
clear colorless to yellow-brown liquid
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
유해성 정보
Regulatory Information
Status: Active Update: 05-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23132
Status: Active Update: 24-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21974
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN2735
- HS 번호
- 29339900
- risk_code
- 36/37/38-34-20/21/22
- hazard_code
- Xi,C
- safety_code
- 26-36/37/39-45-36-24/25-23
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도Ethyl Nipecotate is used in the synthesis of cyanothiophene inhibitors of peptidoglycan biosynthesis.
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