4-[(4-메틸피페라진-1-일)메틸]아닐린

4-((4-Methylpiperazin-1-yl)methyl)aniline

HCID 3153996CAS 70261-82-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CN1CCN(Cc2ccc(N)cc2)CC1
InChIKey: NIXCVBFXLJWUTC-UHFFFAOYSA-N
분자식: C12H19N3
평균 분자량: 205.3 g/mol
단동위원소 질량: 205.15789761

이름 및 식별자

우선 이름: 4-((4-Methylpiperazin-1-yl)methyl)aniline
IUPAC: 4-[(4-methylpiperazin-1-yl)methyl]aniline
현지명: 4-[(4-메틸피페라진-1-일)메틸]아닐린
영어명: 4-[(4-Methylpiperazin-1-yl)methyl]aniline
분자식: C12H19N3
분자량: 205.3

이름 및 동의어

70261-82-44-[(4-methylpiperazin-1-yl)methyl]aniline4-((4-methylpiperazin-1-yl)methyl)anilineRefChem:509557810-436-04-(4-Methylpiperazin-1-ylmethyl)phenylamine4-(4-Methyl-piperazin-1-ylmethyl)-phenylamineMFCD037254181-(4-Aminobenzyl)-4-methylpiperazine4-(4-Methyl-piperazin-1-ylmethyl)phenylamine4-[(4-methyl-1-piperazinyl)methyl]benzenamine4-[(4-methyl-1-piperazinyl)methyl]benzeneamine

이름 더 보기

4-[(4-메틸피페라진-1-일)메틸]아닐린FN1501AKOS BB-89551-methyl-4-(4-aminobenzyl)piperazine4-[(4-methyl-1-piperazinyl)methyl]aniline4-((4-methylpiperazin-1-yl)methyl)benzenamine4-[(4-Methyl-1-piperazinyl)methyl]-benzenamine4-(4-Methylpiperazin-1-ylmethyl)phenylamine95%

4-[(4-methylpiperazinyl)methyl]phenylamine4-(4-methyl-piperazin-1-ylmethyl)-anilineBAS 063483451-(4-Aminobenzyl)-4-methylpiperazine; 4-[(4-Methyl-1-piperazinyl)methyl]benzenamine; 4-[(4-Methyl-1-piperazinyl)methyl]benzeneamine; 4-[(4-Methylpiperazin-1-yl)methyl]anilineSCHEMBL55983benzenamine, 4-[(4-methyl-1-piperazinyl)methyl]-MLS000718555CHEMBL1529116

데이터베이스 식별자

CAS: 70261-82-4
PubChem CID: 3153996
DTXSID: DTXSID40390033
ChEMBL: CHEMBL1529116
EC Number: 810-436-0

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 32.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 179

물리화학적 성질

녹는점: 97 · 97-99oC
끓는 점: 331.2 · 331.2±27.0 °C(Predicted)
밀도: 1.085 · 1.085±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 7.65 · 7.65±0.10(Predicted)
물리적 상태: 고체
색상: 노란색

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

안전 데이터

HS 번호: 2922390090
risk_code: 36
hazard_code: Xi
safety_code: 26
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

용도4-(4-Methylpiperazin-1-ylmethyl)phenylamine is an intermediate used to prepare aminopyridopyrimidinones as tyrosine kinase inhibitors and anticancer agents. It is also used in the synthesis of piperazinyltrifluoromethylphenylquinolinylbenzonaphthyridinone derivatives with anticancer activities.