CAS 1153949-38-2 3-Cyclopentyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)propanenitrile (HCID 59420165)

이름 및 식별자

우선 이름: 3-Cyclopentyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)propanenitrile
IUPAC: 3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile
영어명: 3-Cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propanenitrile
분자식: C17H26BN3O2
분자량: 315.22

이름 및 동의어

1153949-38-23-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]propanenitrile3-cyclopentyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)propanenitrileTF3SK7WTL4RefChem:1067675118-548-5MFCD182069463-CYCLOPENTYL-3-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRAZOL-1-YL]PROPANENITRILEbeta-Cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile1H-Pyrazole-1-propanenitrile, beta-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-C17H26BN3O2LJZLJWDLFHJEOC-UHFFFAOYSA-N

이름 더 보기

Ruxolitinib phosphate impurity 21-(2-Cyano-1-cyclopentylethyl)-1H-pyrazole-4-boronic Acid Pinacol Ester-Cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrileβ-Cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile1H-Pyrazole-1-propanenitrile, β-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-Cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborane-2-yl)-1H-pyrazol-1-yl]propionitrileracemic 3-cyclopentyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)propanenitrile

Ruxolitinib Impurity N5SCHEMBL1612367AKOS030630880SB18211SB18215AS-53481SY099645DB-262285

데이터베이스 식별자

CAS: 1153949-38-2
PubChem CID: 59420165
UNII: TF3SK7WTL4
EC Number: 118-548-5

물성

구조 계산 물성

극성 표면적: 60.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 23
형식 전하: 0
복잡도: 465

물리화학적 성질

끓는 점: 471.8 · 471.8±25.0 °C(Predicted)
밀도: 1.13 · 1.13
저장 조건: 2 · 2-8°C
용해도: 에 용해됨DCM, 메탄올
물리적 상태: 고체
산도 계수 (pKa): 1.71 · 1.71±0.10(Predicted)
색상: 하얀색
InChI: InChI=1S/C17H26BN3O2/c1-16(2)17(3,4)23-18(22-16)14-11-20-21(12-14)15(9-10-19)13-7-5-6-8-13/h11-13,15H,5-9H2,1-4H3
InChIKey: LJZLJWDLFHJEOC-UHFFFAOYSA-N
SMILES: C(#N)CC(C1CCCC1)N1C=C(B2OC(C)(C)C(C)(C)O2)C=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야 · 1건

용도β-Cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-propanenitrile is an intermediate in the synthesis of Ruxolitinib (R701995), a selective Janus tyrosine kinase (JAK1 and JAK2) inhibitor used in the treatment of myeloproliferative neoplasms and psoriasis.