4-(4-メチルピペラジン-1-イルメチル)安息香酸

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

HCID 4769782

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 106261-48-7
標準SMILES: CN1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIKey: ZJUXJQSYXBYFFO-UHFFFAOYSA-N
分子式: C13H18N2O2
平均分子量: 234.29 g/mol
単同位体質量: 234.13682782

名称と識別子

優先名称: 4-(4-Methyl-1-piperazinylmethyl)benzoic acid
IUPAC: 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
現地名: 4-(4-メチルピペラジン-1-イルメチル)安息香酸
英語名: 4-(4-Methylpiperazin-1-ylmethyl)benzoic acid
分子式: C13H18N2O2
分子量: 234.29

名称と別名

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

名称をさらに表示

4-(4-メチルピペラジン-1-イルメチル)安息香酸Imatinib-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

データベース識別子

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

物性

構造計算による物性

XLogP: -1.2
極性表面積: 43.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 254

物理化学的性質

融点: 310 · 310-312 °C
沸点: 377.2 · 377.2±32.0 °C(Predicted)
比重(密度): 1.174 · 1.174±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 4.31 · 4.31±0.10(Predicted)
水溶解度: 水にわずかに溶ける。

安全と法規制

GHS分類

GHS Classification · 4 件

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.