4-(4-Carboxy-phenyl)-piperidine-1-carboxylic acid tert-butyl ester

HCID 22492859CAS 149353-75-3

기본 정보

표준 SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(C(=O)O)cc2)CC1
InChIKey: YCNVQGGUCDVTIZ-UHFFFAOYSA-N
분자식: C17H23NO4
평균 분자량: 305.4 g/mol
단동위원소 질량: 305.16270822

이름 및 식별자

우선 이름: 4-(4-Carboxy-phenyl)-piperidine-1-carboxylic acid tert-butyl ester
IUPAC: 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
영어명: N-BOC-4-(4-CARBOXYPHENYL) PIPERIDINE
분자식: C17H23NO4
분자량: 305.37

이름 및 동의어

4-(4-carboxy-phenyl)-piperidine-1-carboxylic acid tert-butyl esterRefChem:514000805-103-1149353-75-34-(1-(tert-butoxycarbonyl)piperidin-4-yl)benzoic acidn-boc-4-(4-carboxyphenyl) piperidine1-N-Boc-4-(4'-Carboxyphenyl)piperidinen-boc-4-(4-carboxyphenyl)piperidine4-(1-Boc-4-piperidyl)benzoic AcidMFCD021788974-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid1-boc-4-(4-carboxy-phenyl)-piperidine

이름 더 보기

4-[1-[(2-methylprop1-N-BOC-4-(4''-CARBOXYPHENYL)PIPERIDINE4-(4-Carboxy-phenyl)-piperidine-1-carboxylic acid4-(1-(tert-Butoxycarbonyl)piperidin-4-yl)benzoicaci

1-PIPERIDINECARBOXYLIC ACID, 4-(4-CARBOXYPHENYL)-, 1-(1,1-DIMETHYLETHYL) ESTER4-[1-(TERT-BUTOXYCARBONYL)PIPERIDIN-4-YL]BENZOIC ACIDn-boc-piperidin-4-ylbenzoic acid1-Boc-4-(4-carboxyphenyl)piperidine4-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}benzoic acidSCHEMBL2268544-(1-(tert-Butoxycarbonyl)piperidin-4-yl)benzoicacidorb3176148

데이터베이스 식별자

CAS: 149353-75-3
PubChem CID: 22492859
DTXSID: DTXSID30626156
EC Number: 805-103-1
Nikkaji: J3.803.950D

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 22
형식 전하: 0
복잡도: 399

물리화학적 성질

끓는 점: 448 · 448.0±45.0 °C(Predicted)
밀도: 1.168 · 1.168±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 4.31 · 4.31±0.10(Predicted)
InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-10-8-13(9-11-18)12-4-6-14(7-5-12)15(19)20/h4-7,13H,8-11H2,1-3H3,(H,19,20)
InChIKey: YCNVQGGUCDVTIZ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(C2=CC=C(C(O)=O)C=C2)CC1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.