N-Boc-4-cyanopiperidine-4-carboxylic acid

HCID 57750275CAS 495415-34-4
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CC(C)(C)OC(=O)N1CCC(C#N)(C(=O)O)CC1
InChIKey
URBDNSCLBSLLFQ-UHFFFAOYSA-N
분자식
C12H18N2O4
평균 분자량
254.28 g/mol
단동위원소 질량
254.12665706

이름 및 식별자

우선 이름
N-Boc-4-cyanopiperidine-4-carboxylic acid
IUPAC
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
영어명
N-Boc-4-cyanopiperidine-4-carboxylic acid/1-(tert-butoxycarbonyl)-4-cyanopiperidine-4-carboxylic acid
분자식
C12H18N2O4
분자량
254.28

이름 및 동의어

N-BOC-4-CYANOPIPERIDINE-4-CARBOXYLIC ACIDRefChem:829321960-997-1495415-34-41-(tert-Butoxycarbonyl)-4-cyanopiperidine-4-carboxylic acidMFCD12406601N-Boc-4-cyanopiperidine-4-carboxylic acid/1-(tert-butoxycarbonyl)-4-cyanopiperidine-4-carboxylic acid4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid1-tert-butoxycarbonyl-4-cyano-piperidine-4-carboxylic acid1-Boc-4-cyanopiperidine-4-carboxylic Acid1-tert-butoxycarbonyl-4-cyano-4-piperidinecarboxylic acidSCHEMBL388054
이름 더 보기
4-Cyano-piperidine-1,4-dicarboxylic acid mono-tert-butyl ester1,4-Piperidinedicarboxylic acid, 4-cyano-, 1-(1,1-dimethylet...1,4-Piperidinedicarboxylic acid, 4-cyano-, 1-(1,1-dimethylethyl) esterN-Boc-4-cyanopiperidine-4-carboxylic acid/1-(tert-butoxycarbonyl)-4-cyanopiperidine-4-carboxylic acid 1-(tert-Butoxycarbonyl)-4-cyanopiperidine-4-carboxylic acid
DTXSID00727826URBDNSCLBSLLFQ-UHFFFAOYSA-NVUA41534XH1181AKOS022172955SB43643AS-36686SY058143

데이터베이스 식별자

CAS
495415-34-4
PubChem CID
57750275
DTXSID
DTXSID00727826
EC Number
960-997-1

물성

구조 계산 물성

XLogP
0.9
극성 표면적
90.6 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
5
회전 가능 결합 수
3
무거운 원자 수
18

물리화학적 성질

끓는 점
429.5 · 429.5±45.0 °C(Predicted)
밀도
1.22 · 1.22±0.1 g/cm3(Predicted)
저장 조건
2 · 2-8°C
산도 계수 (pKa)
2.14 · 2.14±0.20(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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 CategoriesAcute Tox. 4 (50%)；Acute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (50%)；STOT SE 3 (100%)

안전 데이터

신호 어
Warning
유해·위험 문구
암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

공급사36 곳

宁波振岳医药科技有限公司19817745290 · [email protected]
上海策嵘生物科技有限公司[email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
常州稀亚生物科技有限公司13775267187

관련 반응

4건
반응 기록 만들기

연결된 노트

불러오는 중…