1-ベンジル-5-フェニルバルビツル酸

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-

HCID 166340CAS 72846-00-5

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1NC(=O)N(Cc2ccccc2)C(=O)C1c1ccccc1
InChIKey: KCWWCWMGJOWTMY-UHFFFAOYSA-N
分子式: C17H14N2O3
平均分子量: 294.3 g/mol
単同位体質量: 294.10044231

名称と識別子

優先名称: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-
IUPAC: 1-benzyl-5-phenyl-1,3-diazinane-2,4,6-trione
現地名: 1-ベンジル-5-フェニルバルビツル酸
英語名: 1-Phenylmethyl-5-phenyl-barbituric acid
分子式: C17H14N2O3
分子量: 294.3

名称と別名

1-Benzyl-5-phenylbarbituric acid72846-00-52,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-EINECS 276-940-2DTXSID10888290RefChem:442825DTXCID201027570276-940-21-benzyl-5-phenylpyrimidine-2,4,6(1h,3h,5h)-trioneBenzyl-5-phenylbarbituric acid1-benzyl-5-phenyl-1,3-diazinane-2,4,6-trioneMFCD00082750

名称をさらに表示

1-ベンジル-5-フェニルバルビツル酸5-フェニル-1-(フェニルメチル)-2,4,6(1H,3H,5H)-ピリミジントリオン1-ベンジル-5-フェニルピリミジン-2,4,6(1H,3H,5H)-トリオン1-ベンジル-5-フェニルバルビツール酸1-ベンジル-5-フェニルバルビツール酸, 98+%1-ベンジル-5-フェニル-1,3-ジアジナン-2,4,6-トリオンLABOTEST-BB LT00454619Barbituric Acid Impurity 45-Phenyl-1-benzylbarbituric acid1-Benzyl-5-phenyl-1-barbituric acid1-Benzyl-5-phenylbarbituric Acid >SODIUM1-BENZYL-5-PHENYLBARBITURICACID1-Benzyl-5-phenylbarbituric acid, 98+%

5-phenyl-1-benzyl-1,3,5-trihydropyrimidine-2,4,6-trione1-Phenylmethyl-5-phenyl-barbituric acidSCHEMBL669991-benzyl-5-phenylbarbiturate1-benzyl-5-phenyl-hexahydropyrimidine-2,4,6-trioneSCHEMBL16592581SBB057920AKOS015889672

データベース識別子

CAS: 72846-00-5
PubChem CID: 166340
DTXSID: DTXSID10888290
EC Number: 276-940-2
Nikkaji: J318.872H

物性

構造計算による物性

XLogP: 2.2
極性表面積: 66.5 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: 3
重原子数: 22
形式電荷: 0
複雑度: 451

物理化学的性質

融点: 163 · 163-165°C
比重(密度): 1.304 · 1.304±0.06 g/cm3(Predicted)
酸解離定数(Pka): 4.29 · 4.29±0.20(Predicted)
水溶解度: アセトンに可溶。水にわずかに溶ける。
InChI: InChI=1S/C17H14N2O3/c20-15-14(13-9-5-2-6-10-13)16(21)19(17(22)18-15)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,20,22)
InChIKey: KCWWCWMGJOWTMY-UHFFFAOYSA-N
SMILES: C1(=O)N(CC2=CC=CC=C2)C(=O)C(C2=CC=CC=C2)C(=O)N1
LogP: 2.3 at · 2.3 at 20℃
CAS データベース: 72846 · 72846-00-5(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)- (72846-00-5)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 11.1% (5 of 45) of reports.

Danger

H301 (84.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 08-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27566

1-Benzyl-5-phenylbarbituric acid: 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 CategoriesAcute Tox. 3 (84.4%)

安全データ

tsca: TSCA listed
risk_code: 25
hazard_code: T
safety_code: 22-24/25-45

化学と産業

用途と製造

General Manufacturing Information2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-: ACTIVE

応用分野

使用1-Benzyl-5-phenylbarbituric acid is useful as a pharmaceutical intermediate in organic synthesis.

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