1-(フェニルメチル)ピリジニウム-3-カルボキシラート

pyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt

HCID 85230CAS 15990-43-9

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C([O-])c1ccc[n+](Cc2ccccc2)c1
InChIKey: AVWFAACIXBQMBF-UHFFFAOYSA-N
分子式: C13H11NO2
平均分子量: 213.23 g/mol
単同位体質量: 213.07897859

名称と識別子

優先名称: pyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt
IUPAC: 1-benzylpyridin-1-ium-3-carboxylate
現地名: 1-(フェニルメチル)ピリジニウム-3-カルボキシラート
英語名: N-Benzylniacin
分子式: C13H11NO2
分子量: 213.24

名称と別名

15990-43-9Pyridinium, 3-carboxy-1-(phenylmethyl)-, inner saltEINECS 240-129-1Pyridinium, 3-carboxy-1-(phenylmethyl)-, hydroxide, inner saltDTXSID0065989RefChem:177681DTXCID70351491-benzylpyridin-1-ium-3-carboxylateN-Benzylniacin1-Benzyl pyridinium-3-carboxylate1-Benzyl-3-carboxylatopyridinium3-Carboxy-1-(phenylmethyl)pyridinium inner salt

名称をさらに表示

3-カルボキシラト-1-(フェニルメチル)ピリジニウム1-(フェニルメチル)ピリジニウム-3-カルボキシラート1-ベンジルピリジン-1-イウム-3-カルボキシラートBPCBPC-48Benzyl pyridinium 3-carboxylateBPC 5mg + TB 5mgN-BENZYLNICOTINAMIDE1-benzyl-3-carboxyl pyridinium chlorideN-Benzylniacin BPCBenzylnicotinium salt

1-(phenylmethyl)-3-pyridin-1-iumcarboxylateMFCD098416331-benzylpyridinium-3-carboxylateSCHEMBL124993SCHEMBL31124466AKOS015890307NS00020482F578556

データベース識別子

CAS: 15990-43-9
PubChem CID: 85230
DTXSID: DTXSID0065989
EC Number: 240-129-1
Nikkaji: J219.928I

物性

構造計算による物性

XLogP: 2.8
極性表面積: 44 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 16
形式電荷: 0
複雑度: 231

物理化学的性質

外見: Paste
色: light yellow
InChI: InChI=1S/C13H11NO2/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKey: AVWFAACIXBQMBF-UHFFFAOYSA-N
SMILES: C(C1C=CC=CC=1)[N+]1=CC=CC(C(=O)[O-])=C1
CAS データベース: 15990 · 15990-43-9(CAS DataBase Reference)
EPAの化学物質情報: 3 · Pyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt (15990-43-9)

化学的性質

化学的特性N-Benzylniacin(BPC) is a colorless to yellowish transparent liquid.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (5 of 5) of all reports.

Not Classified

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

Chemical: Pyridinium, 3-carboxy-1-(phenylmethyl)-, hydroxide, inner salt

Pyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesNot Classified

安全データ

tsca: TSCA listed

化学と産業

用途と製造

General Manufacturing InformationPyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt: ACTIVE

応用分野

使用N-Benzylniacin can be used as a top brightener and leveling agent in alkaline zinc plating.

上流・下流製品情報

上流原料

ニコチン酸 3-(アミノカルボニル)-1-(フェニルメチル)ピリジニウム·クロリド塩化ベンジルニコチンアミドニコチン酸メチル

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