1-BOC-4-(4-플루오로-페닐아미노)-피페리딘

tert-Butyl 4-(4-fluoroanilino)piperidine-1-carboxylate

HCID 16413902

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 288573-56-8
표준 SMILES: CC(C)(C)OC(=O)N1CCC(Nc2ccc(F)cc2)CC1
InChIKey: TUYSUNKDSSHKHM-UHFFFAOYSA-N
분자식: C16H23FN2O2
평균 분자량: 294.36 g/mol
단동위원소 질량: 294.1743562

이름 및 식별자

우선 이름: tert-Butyl 4-(4-fluoroanilino)piperidine-1-carboxylate
IUPAC: tert-butyl 4-(4-fluoroanilino)piperidine-1-carboxylate
현지명: 1-BOC-4-(4-플루오로-페닐아미노)-피페리딘
영어명: 1-Boc-4-(4-fluoro-phenylamino)-piperidine
분자식: C16H23FN2O2
분자량: 294.36

이름 및 동의어

288573-56-8tert-butyl 4-(4-fluoroanilino)piperidine-1-carboxylateDTXSID70585930RefChem:383504DTXCID805366951-BOC-4-(4-FLUORO-PHENYLAMINO)-PIPERIDINE1-boc-4-(4-fluorophenylamino)piperidineTERT-BUTYL 4-[(4-FLUOROPHENYL)AMINO]PIPERIDINE-1-CARBOXYLATE1-tert-Butoxycarbonyl-4-[(4-fluorophenyl)amino]piperidine1-Piperidinecarboxylic acid, 4-[(4-fluorophenyl)amino]-, 1,1-dimethylethyl ester1-boc-4-(4-fluorophenylamino)-piperidinetert-Butyl 4-((4-fluorophenyl)amino)piperidine-1-carboxylate

이름 더 보기

1-BOC-4-(4-플루오로-페닐아미노)-피페리딘KS0037Pharmaceutical Powdertert-Butyl 4-(4-fluoroanilino)-1-1-Piperidinecarboxylicacid CAS 288573-56-8High purity 4-[(4-fluorophenyl)amino]- CAS 288573-56-8KS-0037 powder*Fentanyl Impurity 2571,1-dimethylethyl ester CAS 288573-56-8

1-(tert-butoxycarbonyl)-4-[(4-fluorophenyl)amino]piperidine5PT28N6ELPSCHEMBL377801TUYSUNKDSSHKHM-UHFFFAOYSA-NAKOS005109097para-fluoro 4-Anilino-1-Boc-piperidinet-butyl 4-[(4-fluorophenyl)amino]piperidine-1-carboxylate1,1-Dimethylethyl 4-[(4-fluorophenyl)amino]-1-piperidinecarboxylate

데이터베이스 식별자

CAS: 288573-56-8
PubChem CID: 16413902
DTXSID: DTXSID70585930
UNII: 5PT28N6ELP

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 41.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 21
형식 전하: 0
복잡도: 341

물리화학적 성질

끓는 점: 400.4 · 400.4±40.0 °C(Predicted)
밀도: 1.159 · 1.159±0.06 g/cm3(Predicted)
용해도: 30 mg/mlDMSO: · DMF: 30 mg/mlDMSO: 30 mg/mlEthanol: 30 mg/ml
산도 계수 (pKa): 5.09 · 5.09±0.20(Predicted)
InChI: InChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-10-8-14(9-11-19)18-13-6-4-12(17)5-7-13/h4-7,14,18H,8-11H2,1-3H3
InChIKey: TUYSUNKDSSHKHM-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(NC2=CC=C(F)C=C2)CC1

화학 및 산업

제조 방법 · 1건

Sodium cyanoborohydride (661 mg, 10.0 mmol) was added to a methylene chloride solution (30 ml) of t-butyl 4-oxopiperidine-1-carboxylate (2.66 g, 13.1 mmol), 4-fluoroaniline (1.46 g, 13.1 mmol) and acetic acid (0.750 ml, 13.1 mmol), at 0°C, and stirring was carried out at room temperature for 15 hours. A saturated aqueous sodium hydrogencarbonate solution was added to the reaction solution, followed by extraction with ethyl acetate, and the extract was washed sequentially with water and saline, and dried over anhydrous sodium sulfate. The organic layer was concentrated and the resulting residue was washed with diisopropyl ether, followed by drying to afford 1-Boc-4-(4-Fluoro-Phenylamino)-Piperidine. Yield 80%.