(4-Boc-Aminophenyl)Boronic Acid

HCID 3613184

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 380430-49-9
표준 SMILES: CC(C)(C)OC(=O)Nc1ccc(B(O)O)cc1
InChIKey: UBVOLHQIEQVXGM-UHFFFAOYSA-N
분자식: C11H16BNO4
평균 분자량: 237.06 g/mol
단동위원소 질량: 237.11723839

이름 및 식별자

우선 이름: (4-Boc-Aminophenyl)Boronic Acid
IUPAC: [4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
영어명: (4-Boc-aminophenyl)boronic acid
분자식: C11H16BNO4
분자량: 237.06

이름 및 동의어

380430-49-9(4-Boc-Aminophenyl)Boronic AcidDTXSID40394192RefChem:208579DTXCID30345052670-415-54-(N-Boc-amino)phenylboronic acid4-BOC-aminophenylboronic acid(4-((tert-Butoxycarbonyl)amino)phenyl)boronic acid[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic Acid4-(Boc-amino)phenylboronic AcidMFCD02093054

이름 더 보기

4-[(tert-Butoxycarbonyl)amino]phenylboronic Acid (contains varying amounts of Anhydride)(S)-N-((3R,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl)-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamideAVAC-002(4-Boc-Aminophenyl)Atogepant Impurity 394-Boc-AminophenylboronicaciN-BOC-4-AMINOBENZENEBORONIC ACID

4-(tert-Butoxycarbonyl)aminophenylboronic acid4-(BOC-AMINO)BENZENEBORONIC ACID(4-{[(tert-butoxy)carbonyl]amino}phenyl)boronic acid(4-Boc-Aminophenyl);boronic acid4-[(tert-butoxycarbonyl)amino]phenylboronic acidSCHEMBL59499[4-(tert-butoxycarbonylamino)phenyl]boronic acidHY-W000923

데이터베이스 식별자

CAS: 380430-49-9
PubChem CID: 3613184
DTXSID: DTXSID40394192
EC Number: 670-415-5
Nikkaji: J1.962.976G

물성

구조 계산 물성

극성 표면적: 78.8 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 257

물리화학적 성질

녹는점: 199 · 199-204 °C (dec.) (lit.)
밀도: 1.18 · 1.18±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: 결정 또는 결정성 분말
산도 계수 (pKa): 8 · 8+-.0.17(Predicted)
색상: 흰색에서 갈색으로
InChI: InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-8(5-7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
InChIKey: UBVOLHQIEQVXGM-UHFFFAOYSA-N
SMILES: C(C)(C)(C)OC(=O)NC1C=CC(B(O)O)=CC=1

화학적 성질

White to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.