4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile

HCID 56965733CAS 1022092-33-6

기본 정보

표준 SMILES: CC1(C)OB(c2cnn(CCC#N)c2)OC1(C)C
InChIKey: LUKJAULGXVGMSP-UHFFFAOYSA-N
분자식: C12H18BN3O2
평균 분자량: 247.1 g/mol
단동위원소 질량: 247.14920722

이름 및 식별자

우선 이름: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile
IUPAC: 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile
영어명: 4-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile
분자식: C12H18BN3O2
분자량: 247.1

이름 및 동의어

1022092-33-64-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)propanenitrileMFCD166602333-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRAZOL-1-YL]PROPANENITRILE1H-Pyrazole-1-propanenitrile, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propanenitrile3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propanenitrile1-(2-Cyanoethyl)-1H-pyrazole-4-boronic Acid Pinacol Ester4-(4455-Tetramethyl-132-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrileSCHEMBL520251DTXSID10719217

이름 더 보기

-1H-pyrazole-1-propanenitrile3-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)propanenitrile 95+%4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile - [T16065]

LUKJAULGXVGMSP-UHFFFAOYSA-N(1-(2-CYANOETHYL)-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTERAKOS015919944CS-W019099SB15556DA-22633DS-13215SY102452

데이터베이스 식별자

CAS: 1022092-33-6
PubChem CID: 56965733
DTXSID: DTXSID10719217

물성

구조 계산 물성

극성 표면적: 60.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 18
형식 전하: 0
복잡도: 348

물리화학적 성질

끓는 점: 408.7 · 408.7±25.0 °C(Predicted)
밀도: 1.09 · 1.09±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): 1.69 · 1.69±0.10(Predicted)

안전 및 규제

안전 데이터

HS 번호: 2933199090

화학 및 산업

응용 분야

용도4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile is a useful reactant for the preparation of bicyclic BET bromodomain inhibitors.