N-Boc-4-chloro-D-phenylalanine

HCID 7018791

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 57292-44-1
표준 SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)O
InChIKey: BETBOAZCLSJOBQ-LLVKDONJSA-N
분자식: C14H18ClNO4
평균 분자량: 299.75 g/mol
단동위원소 질량: 299.09243574

이름 및 식별자

우선 이름: N-Boc-4-chloro-D-phenylalanine
IUPAC: (2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
영어명: BOC-D-4-Chlorophe
분자식: C14H18ClNO4
분자량: 299.75

이름 및 동의어

N-Boc-4-chloro-D-phenylalanineRefChem:829320611-492-757292-44-1Boc-D-Phe(4-Cl)-OHBoc-4-chloro-D-phenylalanineBoc-D-4-ChlorophenylalanineN-(tert-Butoxycarbonyl)-4-chloro-D-phenylalanineMFCD00076978Boc-D-4-Chlorophe(R)-2-((tert-butoxycarbonyl)amino)-3-(4-chlorophenyl)propanoic acid(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

이름 더 보기

Boc-D-4Cpa-OHBOC-D-PHE(PCL)-OHBoc-D-Phe(4-C1)-OHRARECHEM BK PT 0017Boc-D-4-Chloro-phe-OH

(R)-N-BOC-4-CHLOROPHENYLALANINEBOC-4-CHLORO-D-PHE-OH(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-chlorophenyl)propanoic acidM03168BOC-P-CHLORO-D-PHE-OHBoc-p-Cl-D-PheOHBoc-4-chloro-D-PheBoc-p-Cl-D-Phe-OH

데이터베이스 식별자

CAS: 57292-44-1
PubChem CID: 7018791
DTXSID: DTXSID40427030
ChEMBL: CHEMBL4932898
EC Number: 438-070-3、611-492-7
Nikkaji: J463.144G

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 20
형식 전하: 0
복잡도: 346

물리화학적 성질

녹는점: 110 °C · ~110 °C
끓는 점: 452.5 · 452.5±40.0 °C(Predicted)
밀도: 1.2167 · 1.2167 (rough estimate)
굴절률: 1.68 · 1.6800 (estimate)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
물리적 상태: 가루
산도 계수 (pKa): 3.83 · 3.83±0.10(Predicted)
색상: 하얀색
BRN: 5381988 · 5381988
주요 응용: 펩타이드 합성
InChI: 1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey: BETBOAZCLSJOBQ-LLVKDONJSA-N
SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1)C(O)=O

화학적 성질

white powder

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/5102

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk: 3
HS 번호: 29242990
hazard_code: Xi
safety_code: 24/25
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도N-(tert-Butoxycarbonyl)-D-4-chlorophenylalanine, is one of the phenylalanine derivatives, that can be used for the synthesis of THIQ (C380165), which is a selective melanocortin 4 receptor.