CAS 120728-10-1 Cyclobutanecarboxylic acid, 1-(((1,1-dimethylethoxy)carbonyl)amino)- (HCID 1512646)

기본 정보

CAS: 120728-10-1
표준 SMILES: CC(C)(C)OC(=O)NC1(C(=O)O)CCC1
InChIKey: ROVVUKFHORPDSM-UHFFFAOYSA-N
분자식: C10H17NO4
평균 분자량: 215.25 g/mol
단동위원소 질량: 215.11575802

이름 및 식별자

우선 이름: Cyclobutanecarboxylic acid, 1-(((1,1-dimethylethoxy)carbonyl)amino)-
IUPAC: 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
영어명: N-Boc-1-aminocyclobutanecarboxylic acid
분자식: C10H17NO4
분자량: 215.25

이름 및 동의어

Cyclobutanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-Cyclobutanecarboxylic acid, 1-(((1,1-dimethylethoxy)carbonyl)amino)-RefChem:580234627-199-2120728-10-1N-Boc-1-aminocyclobutanecarboxylic acid1-((tert-Butoxycarbonyl)amino)cyclobutanecarboxylic acidBoc-1-aminocyclobutane-1-carboxylic acid1-{[(tert-butoxy)carbonyl]amino}cyclobutane-1-carboxylic acid1-N-Boc-amino-cyclobutane carboxylic acidMFCD02682623N-Boc-1-aminocyclobutane carboxylic acid

이름 더 보기

BOC-AC4C-OHBOC-ACBC-OHBoc-cVal-OHBOC-1, 1-ACCBBOC-CYCLOVALINEBoc-1-Aminocyclobutanecarboxylic acidBoc-1-aminocyclobutane-1-carboxylicaci1-(BOC-AMINO)CYCLOBUTANECARBOXYLIC ACID

boc-1-amino-1-cyclobutane carboxylic acid1-(tert-butoxycarbonylamino)cyclobutanecarboxylic acid1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic Acid1-tert-Butoxycarbonylamino-cyclobutanecarboxylic acidAC-57151-tert-butoxycarbonylaminocyclobutanecarboxylic acid1-((tert-butoxycarbonyl)amino)cyclobutane-1-carboxylic acid1-[(tert-butoxycarbonyl)amino]cyclobutane-1-carboxylic acid

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 276

물리화학적 성질

녹는점: 129 · 129-133 °C(lit.)
끓는 점: 362.1 · 362.1±21.0 °C(Predicted)
밀도: 1.18 · 1.18±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 4.14 · 4.14±0.20(Predicted)
물리적 상태: 가루
색상: 흰색에서 밝은 갈색까지
BRN: 7994003 · 7994003
주요 응용: 펩타이드 합성
InChI: InChI=1S/C10H17NO4/c1-9(2,3)15-8(14)11-10(7(12)13)5-4-6-10/h4-6H2,1-3H3,(H,11,14)(H,12,13)
InChIKey: ROVVUKFHORPDSM-UHFFFAOYSA-N
SMILES: C1(NC(OC(C)(C)C)=O)(C(O)=O)CCC1

안전 및 규제

유해성 정보

Regulatory InformationStatus: Active Update: 21-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34347

안전 데이터

wgk: 3
HS 번호: 29242990
risk_code: 22
hazard_code: Xn
safety_code: 36
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

개요N-Boc-1-aminocyclobutanecarboxylic acid (1-((tert-Butoxycarbonyl)amino)cyclobutanecarboxylic acid) is an organic compound used in the preparation of intermediates for Boc-apalutamide. Apalutamide is a prescription drug used to treat prostate cancer.