3-(Pyrrolidino)phenylboronic acid

HCID 4192669CAS 120347-75-3

기본 정보

표준 SMILES: OB(O)c1cccc(N2CCCC2)c1
InChIKey: OADUVPSZJLNMCG-UHFFFAOYSA-N
분자식: C10H14BNO2
평균 분자량: 191.04 g/mol
단동위원소 질량: 191.11175909

이름 및 식별자

우선 이름: 3-(Pyrrolidino)phenylboronic acid
IUPAC: (3-pyrrolidin-1-ylphenyl)boronic acid
영어명: 3-(Pyrrolidino)phenylboronic acid
분자식: C4H10BNO2
분자량: 114.94

이름 및 동의어

3-(Pyrrolidino)phenylboronic acid659731-18-73-Pyrrolidinophenylboronic acid(3-(pyrrolidin-1-yl)phenyl)boronic acid(3-pyrrolidin-1-ylphenyl)boronic Acid3-(1-PYRROLIDINYL)PHENYLBORONIC ACID3-(PYRROLIDIN-1-YL)PHENYLBORONIC ACIDMFCD03095125Boronic acid, [3-(1-pyrrolidinyl)phenyl]-[3-(1-pyrrolidinyl)phenyl]boronic acid[3-(pyrrolidin-1-yl)phenyl]boronic acidCS-W004233

이름 더 보기

Pyrrolidin-3-ylboronic acid3-Pyrrolidinylboronic acidBoronic acid, 3-pyrrolidinyl- (9CI)3-(Pyrrolidin-N-yl)phenylboronic acid3-(1-Pyrrolidino)phenylboronic acid hydrochloride[3-(1-pyrrolidinyl)phenyl]boronic acid hydrochloride

(3-(1-pyrrolidinyl)phenyl)boronic acidEN300-3162943-(PYRROLIDINO)PHENYLBORONICACID(3-Pyrrolidin-1-ylphenyl)boronicacidSCHEMBL4885703-pyrrolidino phenylboronic acidDTXSID609233423-(pyrrolidino)phenyl boronic acid

데이터베이스 식별자

CAS: 120347-75-3
PubChem CID: 4192669
DTXSID: DTXSID60923342

물성

구조 계산 물성

극성 표면적: 43.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 183

물리화학적 성질

물리적 상태: solid
InChI: 1S/C10H14BNO2.ClH/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12;/h3-5,8,13-14H,1-2,6-7H2;1H
InChIKey: DQOODNSQPNNSJY-UHFFFAOYSA-N
SMILES: OB(C1=CC=CC(N2CCCC2)=C1)O.Cl

안전 및 규제

안전 데이터

Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects