ビス(4-メトキシベンジル)アミン

Bis(4-methoxybenzyl)amine

HCID 714952CAS 17061-62-0

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(CNCc2ccc(OC)cc2)cc1
InChIKey: HBKPDEWGANZHJO-UHFFFAOYSA-N
分子式: C16H19NO2
平均分子量: 257.33 g/mol
単同位体質量: 257.14157885

名称と識別子

優先名称: Bis(4-methoxybenzyl)amine
IUPAC: 1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine
現地名: ビス(4-メトキシベンジル)アミン
英語名: Bis-(4-methoxy-benzyl)-amine
分子式: C16H19NO2
分子量: 257.33

名称と別名

Bis(4-methoxybenzyl)amine17061-62-0bis[(4-methoxyphenyl)methyl]amineDTXSID00351948bis((4-methoxyphenyl)methyl)amineRefChem:568908DTXCID10303014810-785-9Bis-(4-methoxy-benzyl)-amineN,N-bis(4-methoxybenzyl)amineBis-(4-methoxybenzyl)-amineMFCD00277836

名称をさらに表示

ビス(4-メトキシベンジル)アミンビス(p-メトキシベンジル)アミンビス[(4-メトキシフェニル)メチル]アミン1,1′-イミノビスメチレンビス(4-メトキシベンゼン)1,1′-(イミノビスメチレン)ビス(4-メトキシベンゼン)dianisylamineCHEMBRDG-BB 5550428Bis(4-methoxybenzyl)N-Bis(4-methoxybenzyl)amineBis(4-methoxybenzyl)amine,97%N,N-bis(p-methoxybenzyl)amineBI5-(4-M ETHOXY-BENZYL)-AMI NE

1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanaminebis-(4-methoxybenzyl)amineN-(4-Methoxybenzyl)-1-(4-methoxyphenyl)methanamine; N,N-Bis(4-Methoxybenzyl)amine; Bis(4-methoxybenzyl)amine; 4,4'-dimethoxy-dibenzylamineBenzenemethanamine, 4-methoxy-N-[(4-methoxyphenyl)methyl]-di(4-methoxybenzyl)amineMaybridge1_007781bis(para-methoxybenzyl)amineCambridge id 5550428

データベース識別子

CAS: 17061-62-0
PubChem CID: 714952
DTXSID: DTXSID00351948
ChEMBL: CHEMBL1625290
ChEBI: CHEBI:195038
EC Number: 810-785-9
Nikkaji: J1.014.526K

物性

構造計算による物性

XLogP: 2.7
極性表面積: 30.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 6
重原子数: 19
形式電荷: 0
複雑度: 207

物理化学的性質

融点: 35 · 35-37℃
沸点: 384 ℃ · 384℃
比重(密度): 1.073 · 1.073
闪点: 161 ℃ · 161℃
貯蔵温度: 2 · 2-8°C(protect from light)
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 9.55 · 9.55±0.20(Predicted)
色: 白からオフホワイトへ
InChI: InChI=1S/C16H19NO2/c1-18-15-7-3-13(4-8-15)11-17-12-14-5-9-16(19-2)10-6-14/h3-10,17H,11-12H2,1-2H3
InChIKey: HBKPDEWGANZHJO-UHFFFAOYSA-N
SMILES: C1(CNCC2=CC=C(OC)C=C2)=CC=C(OC)C=C1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (80%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (40%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 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

Regulatory InformationStatus: Active Update: 12-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33122

Hazard Classes and CategoriesSkin Corr. 1C (80%)；Skin Irrit. 2 (20%)；Eye Dam. 1 (40%)；Eye Irrit. 2 (20%)

法規制情報

Regulatory InformationStatus: Active Update: 12-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33122

安全データ

hs_code: 2922190090
hazard_code: Xi
hazard_class: 8

化学と産業

応用分野 · 1 件

使用N,N-Bis(4-methoxybenzyl)amine acts as a reagent for the synthesis and biological evaluation of pentanedioc acid derivatives as farnesyltransferase inhibitors. Also used in the preparation of (heteroarylamino)triazolamines as antiviral agents useful in the treatment of HCV infection.