3,5-디메틸이속사졸-4-보론산피나콜에스테르

3,5-Dimethylisoxazole-4-boronic acid pinacol ester

HCID 2758656

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 832114-00-8
표준 SMILES: Cc1noc(C)c1B1OC(C)(C)C(C)(C)O1
InChIKey: CVLHETBAROWASE-UHFFFAOYSA-N
분자식: C11H18BNO3
평균 분자량: 223.08 g/mol
단동위원소 질량: 223.13797384

이름 및 식별자

우선 이름: 3,5-Dimethylisoxazole-4-boronic acid pinacol ester
IUPAC: 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
현지명: 3,5-디메틸이속사졸-4-보론산피나콜에스테르
영어명: 3,5-Dimethylisoxazole-4-boronic acid pinacol ester
분자식: C11H18BNO3
분자량: 223.08

이름 및 동의어

3,5-Dimethylisoxazole-4-boronic acid pinacol ester3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazoleRefChem:487036675-095-0832114-00-8MFCD058639103,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)isoxazole3,5-Dimethylisoxazole-4-boronic acid, pinacol esterSCHEMBL174783orb2940089

이름 더 보기

3,5-디메틸이속사졸-4-보론산피나콜에스테르Talazoparib Impurity 1-4-(4,4,5,5-tetramethyL3,5-Dimethylisoxazole-4-b...3,5-DIMETHYL-4-(4,4,5,5-TETRAMETHY3,5-DIMETHYLISOXAZOLEBORONIC ACID PINACOL ESTER5-DIMETHYLISOXAZOLE-4-BORONIC ACID PINACOL ESTER3,5-Dimethyl-4-isoxazoleboronic Acid Pinacol Ester3,5-DIMETHYL-ISOXAZOLE-4-BORONIC ACID PINACOL ESTER

DTXSID80374433CVLHETBAROWASE-UHFFFAOYSA-N(3,5-DIMETHYLISOXAZOL-4-YL)BORONIC ACID PINACOL ESTERCS-D1108SBB071324TYD-00490AKOS015907286PB15817

데이터베이스 식별자

CAS: 832114-00-8
PubChem CID: 2758656
DTXSID: DTXSID80374433
EC Number: 675-095-0
Nikkaji: J2.942.169B

물성

구조 계산 물성

극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 266

물리화학적 성질

녹는점: 95 · 95-99 °C(lit.)
끓는 점: 324.7 · 324.7±42.0 °C(Predicted)
밀도: 1.05 · 1.05±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): -1.5 · -1.50±0.28(Predicted)
물리적 상태: 고체
색상: 흰색에서 옅은 갈색까지
InChI: InChI=1S/C11H18BNO3/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3
InChIKey: CVLHETBAROWASE-UHFFFAOYSA-N
SMILES: O1C(C)=C(B2OC(C)(C)C(C)(C)O2)C(C)=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (37.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 8 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.