5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-amine

HCID 44134265

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1108745-30-7
표준 SMILES: Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: CZQCRNRCCQSJHD-UHFFFAOYSA-N
분자식: C14H11F2N3
평균 분자량: 259.25 g/mol

이름 및 식별자

우선 이름: 5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-amine
IUPAC: 5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-amine
영어명: 5-(3,5-difluorobenzyl)-1H-indazol-3-amine
분자식: C14H11F2N3
분자량: 259.25

이름 및 동의어

1108745-30-75-[(3,5-difluorophenyl)methyl]-1H-indazol-3-amine5-((3,5-difluorophenyl)methyl)-1H-indazol-3-amineRefChem:528584834-084-25-(3,5-Difluorobenzyl)-1H-indazol-3-amine3-Amino-5-(3,5-difluorobenzyl)-1H-indazoleMFCD28129098AKOS030568350SB18040AS-64916SY060686

이름 더 보기

(3,5-difluorobenzyl)-1H-indazol-3-amine5-(3,5-difluorobenzyl)-1H-pyrazol-3-amine5-(3,5- difluorobenzyl)-1 h- azole-3-amine1H-Indazol-3-amine, 5-[(3,5-difluorophenyl)methyl]-5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-amine - [D81383]

CS-0056813W168705-(3,5-Difluoro-benzyl)-1H-indazol-3-ylamineBCP30824FT-0718818SCHEMBL3510229SCHEMBL30451203CZQCRNRCCQSJHD-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 1108745-30-7
PubChem CID: 44134265
EC Number: 834-084-2
Nikkaji: J2.720.033H

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 54.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 19
형식 전하: 0
복잡도: 305

물리화학적 성질

끓는 점: 450.7 · 450.7±40.0 °C(Predicted)
밀도: 1.399 · 1.399±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 14.82 · 14.82±0.40(Predicted)
InChI: InChI=1S/C14H11F2N3/c15-10-4-9(5-11(16)7-10)3-8-1-2-13-12(6-8)14(17)19-18-13/h1-2,4-7H,3H2,(H3,17,18,19)
InChIKey: CZQCRNRCCQSJHD-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(CC3=CC(F)=CC(F)=C3)C=C2)C(N)=N1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+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 CategoriesSkin Sens. 1A (100%)

안전 데이터

HS 번호: 2933998090

화학 및 산업

응용 분야 · 1건

용도5-(3,5-difluorobenzyl)-1H-indazol-3-amine is an intermediates of Entrectinib(RXDX-101). Entrectinib (RXDX-101, NMS-E628) is an orally bioavailable pan-TrkA/B/C, ROS1 and ALK inhibitor with IC50 ranging between 0.1 and 1.7 nM. Entrectinib (RXDX-101) induces autophagy.