4-(4-카르복시-피라졸-1-일)-피페리딘-1-카르복시산tert-부틸에스테르

1-(1-((tert-butoxy)carbonyl)piperidin-4-yl)-1H-pyrazole-4-carboxylic acid

HCID 53485897

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1034976-50-5
표준 SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(C(=O)O)cn2)CC1
InChIKey: XUZBQTPCOHAVQD-UHFFFAOYSA-N
분자식: C14H21N3O4
평균 분자량: 295.33 g/mol
단동위원소 질량: 295.15320616

이름 및 식별자

우선 이름: 1-(1-((tert-butoxy)carbonyl)piperidin-4-yl)-1H-pyrazole-4-carboxylic acid
IUPAC: 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
현지명: 4-(4-카르복시-피라졸-1-일)-피페리딘-1-카르복시산tert-부틸에스테르
영어명: 4-(4-Carboxy-pyrazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester
분자식: C14H21N3O4
분자량: 295.33

이름 및 동의어

1034976-50-51-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1h-pyrazole-4-carboxylic acid1-(1-((tert-butoxy)carbonyl)piperidin-4-yl)-1H-pyrazole-4-carboxylic acidRefChem:419502892-685-51-(1-(tert-butoxycarbonyl)piperidin-4-yl)-1H-pyrazole-4-carboxylic acid4-(4-Carboxy-pyrazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid1-[1-(tert-butoxycarbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxylic acidSCHEMBL590396TQP0075XUZBQTPCOHAVQD-UHFFFAOYSA-N

이름 더 보기

4-(4-카르복시-피라졸-1-일)-피페리딘-1-카르복시산tert-부틸에스테르1-Piperidinecarboxylic acid, 4-(4-carboxy-1H-pyrazol-1-yl)-, 1-(1,1-dimethylethyl) ester

JRB97650AB90106AT12900BP-11801DA-31668CS-0216185EN300-359441A1-06296

데이터베이스 식별자

CAS: 1034976-50-5
PubChem CID: 53485897
EC Number: 892-685-5

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 84.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 21
형식 전하: 0
복잡도: 400

물리화학적 성질

끓는 점: 470.7 · 470.7±35.0 °C(Predicted)
밀도: 1.29 · 1.29±0.1 g/cm3(Predicted)
저장 조건: 0 · Store at 0-8 °C
산도 계수 (pKa): 3.83 · 3.83±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

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, 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)

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