1-피페리딘카르복실산,3-에티닐-,1,1-디메틸에틸에스테르

tert-Butyl 3-ethynylpiperidine-1-carboxylate

HCID 21963855CAS 664362-16-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C#CC1CCCN(C(=O)OC(C)(C)C)C1
InChIKey: IJHRDEPFBAXIMW-UHFFFAOYSA-N
분자식: C12H19NO2
평균 분자량: 209.28 g/mol
단동위원소 질량: 209.14157885

이름 및 식별자

우선 이름: tert-Butyl 3-ethynylpiperidine-1-carboxylate
IUPAC: tert-butyl 3-ethynylpiperidine-1-carboxylate
현지명: 1-피페리딘카르복실산,3-에티닐-,1,1-디메틸에틸에스테르
영어명: 1-Piperidinecarboxylic acid, 3-ethynyl-, 1,1-dimethylethyl ester
분자식: C12H19NO2
분자량: 209.28

이름 및 동의어

664362-16-7tert-butyl 3-ethynylpiperidine-1-carboxylateDTXSID10620879RefChem:383388DTXCID90571633875-448-01-Boc-3-Ethynylpiperidine1-Piperidinecarboxylic acid, 3-ethynyl-, 1,1-dimethylethyl esterMFCD10698159SCHEMBL192227IJHRDEPFBAXIMW-UHFFFAOYSA-N3-ETHYNYL-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

이름 더 보기

1-피페리딘카르복실산,3-에티닐-,1,1-디메틸에틸에스테르tert-Butyl 3-ethynyl-piperidin-1-carboxylate1-Piperidinecarboxylicacid,3-ethynyl-,1,1-dimethytert-Butyl 3-ethynylpiperidine-1-carboxylate - [B1855]3-Ethynylpiperidine-1-carboxylic acid tert-butyl ester3-Ethynyl-1-piperidinecarboxylicacid1,1-dimethylethylester3-ethynyl-1-Piperidinecarboxylic acid 1,1-dimethylethyl ester (9CI ACI)1-Piperidinecarboxylic acid, 3-ethynyl-, 1,1-dimethylethyl ester (9CI, ACI)

AKOS016003745CS-W003948PB13299SB13861SB13862DS-13114SY042117DB-073756

데이터베이스 식별자

CAS: 664362-16-7
PubChem CID: 21963855
DTXSID: DTXSID10620879
EC Number: 875-448-0

물성

구조 계산 물성

XLogP: 2
극성 표면적: 29.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 282

물리화학적 성질

끓는 점: 269.6 · 269.6±29.0 °C(Predicted)
밀도: 1.02 · 1.02
저장 조건: 2 · 2-8°C
산도 계수 (pKa): -2.37 · -2.37±0.40(Predicted)
InChI: InChI=1S/C12H19NO2/c1-5-10-7-6-8-13(9-10)11(14)15-12(2,3)4/h1,10H,6-9H2,2-4H3
InChIKey: IJHRDEPFBAXIMW-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC(C#C)C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.