3-(ピロリジン-1-イルメチル)アニリン

3-(Pyrrolidin-1-ylmethyl)aniline

HCID 1096407

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 183365-31-3
標準SMILES: Nc1cccc(CN2CCCC2)c1
InChIKey: RZDBCURLSQNEAD-UHFFFAOYSA-N
分子式: C11H16N2
平均分子量: 176.26 g/mol
単同位体質量: 176.13134852

名称と識別子

優先名称: 3-(Pyrrolidin-1-ylmethyl)aniline
IUPAC: 3-(pyrrolidin-1-ylmethyl)aniline
現地名: 3-(ピロリジン-1-イルメチル)アニリン
英語名: 3-(PYRROLIDIN-1-YLMETHYL)ANILINE
分子式: C11H16N2
分子量: 176.26

名称と別名

3-(pyrrolidin-1-ylmethyl)aniline183365-31-3DTXSID70360269RefChem:275969DTXCID003113203-[(pyrrolidin-1-yl)methyl]anilineBENZENAMINE, 3-(1-PYRROLIDINYLMETHYL)-3-Pyrrolidin-1-ylmethyl-anilineMFCD041145043-(pyrrolidinylmethyl)phenylamine3-pyrrolidinylmethylanilineMLS000718389

名称をさらに表示

3-(ピロリジン-1-イルメチル)アニリン3‐(ピロリジン‐1‐イルメチル)アニリンAKOS MSC-0191TIMTEC-BB SBB010600CHEMBRDG-BB 40112303-PYRROLIDIN-1-YLMETHYL-PHENYLAMINE1-[5-(2-furanyl)-2-pyridinyl]ethanamine3-(pyrrolidin-1-ylmethyl)aniline 1.95HCl 0.4H2O3-(pyrrolidin-1-ylmethyl)aniline(SALTDATA: 1.95HCl 0.4H2O)

SCHEMBL8334093-pyrrolidin-1-ylmethylanilineorb30315143-(1-pyrrolidinylmethyl)anilineCHEMBL1536368SCHEMBL30469295RZDBCURLSQNEAD-UHFFFAOYSA-NHMS1695F14

データベース識別子

CAS: 183365-31-3
PubChem CID: 1096407
DTXSID: DTXSID70360269
ChEMBL: CHEMBL1536368
EC Number: 676-334-1

物性

構造計算による物性

XLogP: 1.2
極性表面積: 29.3 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: 13
形式電荷: 0
複雑度: 152

実験および物理化学的性質

Solubility>26.4 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 72 °C · 72 °C
沸点: 294.5 · 294.5±15.0 °C(Predicted)
比重(密度): 1.099 · 1.099±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, protect from light
酸解離定数(Pka): 9.82 · 9.82±0.20(Predicted)
CAS データベース: 183365 · 183365-31-3

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.；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.