4-(4-메틸피페라진-1-일메틸)벤조산

4-(4-Methyl-1-piperazinylmethyl)benzoic acid

HCID 4769782

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 106261-48-7
표준 SMILES: CN1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIKey: ZJUXJQSYXBYFFO-UHFFFAOYSA-N
분자식: C13H18N2O2
평균 분자량: 234.29 g/mol
단동위원소 질량: 234.13682782

이름 및 식별자

우선 이름: 4-(4-Methyl-1-piperazinylmethyl)benzoic acid
IUPAC: 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
현지명: 4-(4-메틸피페라진-1-일메틸)벤조산
영어명: 4-(4-Methylpiperazin-1-ylmethyl)benzoic acid
분자식: C13H18N2O2
분자량: 234.29

이름 및 동의어

4-(4-Methyl-1-piperazinylmethyl)benzoic AcidRefChem:514364691-123-4106261-48-74-((4-METHYLPIPERAZIN-1-YL)METHYL)BENZOIC ACID4-(4-Methylpiperazin-1-ylmethyl)benzoic Acid4-[(4-methylpiperazin-1-yl)methyl]benzoic acidMFCD016325304-(4-methylpiperazinomethyl)benzoic acidBenzoic acid, 4-[(4-methyl-1-piperazinyl)methyl]-M4XAX7UGT44-[(4-methyl-1-piperazinyl)methyl]benzoic acid

이름 더 보기

4-(4-메틸피페라진-1-일메틸)벤조산Imatinib-int GImatinib Imp.SImatinib Impurity SImatinib Impurity 42Imatinib Impurity 36Imatinib impurities54-(4-Methyl-1-piperazinylmethyl)benzoicAci4-(4-MethyIpiperazin-1-yImethyI)benzoic Acid

4-((4-Methylpiperazinyl)methyl)benzoic acid4-((4-Methyl-1-piperazinyl)methyl)benzoic acidBenzoic acid, 4-((4-methyl-1-piperazinyl)methyl)-4-[(4-methylpiperazinyl)methyl]benzoic acid4-[(4-Methyl-1-piperazinyl)methyl]benzoic Acid; 4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid; 4-((4-Methylpiperazin-1-yl)methyl)benzoic acid; 4-(4-Methylpiperazinyl)methylbenzoic acidM4XAXUNII-M4XAX7UGT44-(4-methyl-piperazin-1-ylmethyl)-benzoic acid

데이터베이스 식별자

CAS: 106261-48-7
PubChem CID: 4769782
DTXSID: DTXSID30406374
UNII: M4XAX7UGT4
EC Number: 691-123-4
Nikkaji: J1.961.904D

물성

구조 계산 물성

XLogP: -1.2
극성 표면적: 43.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 254

물리화학적 성질

녹는점: 310 · 310-312 °C
끓는 점: 377.2 · 377.2±32.0 °C(Predicted)
밀도: 1.174 · 1.174±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 4.31 · 4.31±0.10(Predicted)
수용성: 물에 약간 용해됩니다.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.