1-ベンジル-3-メチルピペラジン

1-Benzyl-3-methylpiperazine

HCID 2727520

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 3138-90-7
標準SMILES: CC1CN(Cc2ccccc2)CCN1
InChIKey: QOFUDSPYJDXBOF-UHFFFAOYSA-N
分子式: C12H18N2
平均分子量: 190.28 g/mol
単同位体質量: 190.14699858

名称と識別子

優先名称: 1-Benzyl-3-methylpiperazine
IUPAC: 1-benzyl-3-methylpiperazine
現地名: 1-ベンジル-3-メチルピペラジン
英語名: 3-Methyl-1-benzyl-piperazine
分子式: C12H18N2
分子量: 190.28

名称と別名

1-Benzyl-3-methylpiperazine3138-90-7DTXSID803694453-methyl-1-(phenylmethyl)piperazineRefChem:429884DTXCID90320481675-173-4MFCD015707961-Benzyl-3-methyl-piperazine3-Methyl-1-benzyl-piperazinerac 1-benzyl-3-methyl-piperazine4-Benzyl-2-methyl-piperazine

名称をさらに表示

1-ベンジル-3-メチルピペラジンN-1-ベンジル-3-メチルピペラジン2-METHYL-4-BENZYLPIPERAZINEN-1-BENZYL-3-METHYL-PIPERAZINE1-Benzyl-3-methylpiperazine,95%1-Benzyl-3-methyl-piperazine ,98%1-BENZYL-3-METHYL-PIPERAZINE (RAC)3-Methyl-1-(phenylMethyl)-piperazine

SCHEMBL1307820SCHEMBL11742027SCHEMBL28046989QOFUDSPYJDXBOF-UHFFFAOYSA-N2-methyl-4-(phenylmethyl)piperazineAB30833-methyl-1-(phenylmethyl) piperazineAKOS005255353

データベース識別子

CAS: 3138-90-7
PubChem CID: 2727520
DTXSID: DTXSID80369445
EC Number: 675-173-4

物性

構造計算による物性

XLogP: 1.5
極性表面積: 15.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 164

物理化学的性質

沸点: 125 · 125-126℃/2mm
比重(密度): 0.991 · 0.991±0.06 g/cm3(Predicted)
溶解性: メタノール
外見: クリスタル
酸解離定数(Pka): 9.31 · 9.31±0.40(Predicted)
色: 白い
InChI: 1S/C12H18N2/c1-11-9-14(8-7-13-11)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKey: QOFUDSPYJDXBOF-UHFFFAOYSA-N
SMILES: CC1CN(CCN1)Cc2ccccc2
CAS データベース: 3138 · 3138-90-7(CAS DataBase Reference)

化学的性質

化学的特性Colorless liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

wgk: WGK 3
hs_code: 29339900
risk_code: 25-20/21/22
hazard_code: Xi,T
safety_code: 45-24/25-23
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects