BOC-(R)-3-AMINO-4-(2,4,5-TRIFLUORO-PHENYL)-부티르산

(R)-3-(tert-butoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid

HCID 7146288CAS 486460-00-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F
InChIKey: TUAXCHGULMWHIO-SECBINFHSA-N
분자식: C15H18F3NO4
평균 분자량: 333.3 g/mol
단동위원소 질량: 333.11879272

이름 및 식별자

우선 이름: (R)-3-(tert-butoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
IUPAC: (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
현지명: BOC-(R)-3-AMINO-4-(2,4,5-TRIFLUORO-PHENYL)-부티르산
영어명: Boc-(R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid
분자식: C15H18F3NO4
분자량: 333.3

이름 및 동의어

(R)-3-(TERT-BUTOXYCARBONYLAMINO)-4-(2,4,5-TRIFLUOROPHENYL)BUTANOIC ACIDRefChem:407269691-120-8486460-00-8Boc-(R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid(R)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid(3R)-N-(tert-Butoxycarbonyl)-3-amino-4-(2,4,5-trifluorophenyl)butanoic AcidMFCD06659147(3R)-3-[(1,1-DIMETHYLETHOXYCARBONYL)AMINO]-4-(2,4,5-TRIFLUOROPHENYL)BUTANOIC ACID(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic AcidSitagliptin Impurity 582S9NWB23QS

이름 더 보기

BOC-(R)-3-AMINO-4-(2,4,5-TRIFLUORO-PHENYL)-부티르산BOC-(R)-3-AMINO-4-(2,4,5-TRIFLUORO-PHENYL)-BUTYRIC ACID(R)-3-(Tert-Butoxycarbonyl)-4-(2,4,5-Trifluorophenyl)Butanoic Acid3(R)-tert-ButoxycarbonylaMino-4-(2,4,5-trifluoro-phenyl)-butyric acid(3R)-N-Boc-3-aminBOC- Butanoic AcidParecoxib SodiuM API

(3R)-3-(tert-butoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid(R)-N-Boc-3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(2,4,5-trifluorophenyl)butanoic acid(3R)-3-[(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acidN-Boc-(R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid(R)-3-(BOC-AMINO)-4-(2,4,5-TRIFLUOROPHENYL)BUTYRIC ACIDSitagliptin Impurity 28(R)-3-[(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

데이터베이스 식별자

CAS: 486460-00-8
PubChem CID: 7146288
DTXSID: DTXSID70428050
UNII: 2S9NWB23QS
EC Number: 691-120-8
Nikkaji: J3.263.662D

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 7
회전 가능 결합 수: 7
무거운 원자 수: 23
형식 전하: 0
복잡도: 427

물리화학적 성질

녹는점: 136 · 136-138℃
끓는 점: 443.1 · 443.1±45.0 °C(Predicted)
밀도: 1.292 · 1.292±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 4.3 · 4.30±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChI: InChI=1/C15H18F3NO4/c1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16/h5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21)/t9-/s3
InChIKey: TUAXCHGULMWHIO-DJEYLCQNNA-N
SMILES: C(C1C=C(F)C(F)=CC=1F)[C@H](CC(=O)O)NC(=O)OC(C)(C)C |&1:10,r|

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 75% (6 of 8) of all reports.

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 8 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 31-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/29533

Hazard Classes and CategoriesAcute Tox. 4 (12.5%)

안전 데이터

위험 등급: IRRITANT

화학 및 산업

응용 분야 · 2건

개요Boc-(R) -3-amino-4 -(2,4, 5-trifluorophenyl) butyric acid is an important intermediate for the preparation of sitagliptin. Sitagliptinphosphate is the first dipeptidase -IV(dpp-4) inhibitor approved by FDA in 2006. It is used for the treatment of type II diabetes mellitus. It has obvious hypoglycemic effect when used alone or in combination with metformin and pioglitazone, and it is safe to take, well tolerated, with few adverse reactions.

용도(R)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic Acid has been used as a reactant for the preparation of dipeptidyl peptidase-4 (DPP4) inhibitors for the treatment of type 2 diabetes, such as sitagliptin.