Pyrimidine-5-boronic acid, pinacol ester

HCID 4192667

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 321724-19-0
표준 SMILES: CC1(C)OB(c2cncnc2)OC1(C)C
InChIKey: WSRGGSAGSUEJKQ-UHFFFAOYSA-N
분자식: C10H15BN2O2
평균 분자량: 206.05 g/mol
단동위원소 질량: 206.1226579

이름 및 식별자

우선 이름: Pyrimidine-5-boronic acid, pinacol ester
IUPAC: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
영어명: Pyrimidine-5-boronic acid pinacol ester
분자식: C10H15BN2O2
분자량: 206.05

이름 및 동의어

Pyrimidine-5-boronic acid, pinacol esterRefChem:870952688-280-6321724-19-05-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidinePyrimidine-5-boronic acid pinacol esterPinacol ester pyrimidinyl-5-boronic acid5-Pyrimidineboronic acid pinacol ester5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidineMFCD05155223PYRIMIDYL-5-BORONIC ACID PINACOL ESTERPYRIMIDINE, 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-

이름 더 보기

AKOS BRN-1136PYRIMIDINE-5-BORONIC ACID PINACOLATE5-Pyrimidylboronic Acid Pinacol EsterPyrimidine-5-borate frequency which ester

C10H15BN2O2Pyrimidyl-5-boronic acid pinacolateSCHEMBL476906AKOS004115215PB26151SY004449PYRIMIDIN-5-YLBORONIC ACID PINACOL ESTER2-(Pyrimidin-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

데이터베이스 식별자

CAS: 321724-19-0
PubChem CID: 4192667
DTXSID: DTXSID20400624
EC Number: 688-280-6
Nikkaji: J3.349.812H

물성

구조 계산 물성

극성 표면적: 44.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 15
형식 전하: 0
복잡도: 224

물리화학적 성질

녹는점: 60 · 60-66°C
끓는 점: 308.9 · 308.9±15.0 °C(Predicted)
밀도: 1.07 · 1.07±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: powder to crystal
산도 계수 (pKa): 1.63 · 1.63±0.10(Predicted)
색상: White to Orange to Green

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (80%)

안전 데이터

HS 번호: 2933599590
hazard_code: Xi
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도Pyrimidine-5-boronic acid pinacol ester is used in the preparation of indole derivatives as selective inhibitors of all three members of the Pim kinase family. It is also used to prepare inhibitors of TGF-β1 and activin A signalling.