1-페닐메틸-5-페닐-바르비투르산

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

HCID 166340CAS 72846-00-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1NC(=O)N(Cc2ccccc2)C(=O)C1c1ccccc1
InChIKey: KCWWCWMGJOWTMY-UHFFFAOYSA-N
분자식: C17H14N2O3
평균 분자량: 294.3 g/mol
단동위원소 질량: 294.10044231

이름 및 식별자

우선 이름: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)-
IUPAC: 1-benzyl-5-phenyl-1,3-diazinane-2,4,6-trione
현지명: 1-페닐메틸-5-페닐-바르비투르산
영어명: 1-Phenylmethyl-5-phenyl-barbituric acid
분자식: C17H14N2O3
분자량: 294.3

이름 및 동의어

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

이름 더 보기

1-페닐메틸-5-페닐-바르비투르산LABOTEST-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 66.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 22
형식 전하: 0
복잡도: 451

물리화학적 성질

녹는점: 163 · 163-165°C
밀도: 1.304 · 1.304±0.06 g/cm3(Predicted)
산도 계수 (pKa): 4.29 · 4.29±0.20(Predicted)
수용성: 아세톤에 용해됩니다. 물에 약간 용해됩니다.
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℃
EPA: 2 · 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)- (72846-00-5)

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 2건

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%)

안전 데이터

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

화학 및 산업

용도 및 제조

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

응용 분야

용도1-Benzyl-5-phenylbarbituric acid is useful as a pharmaceutical intermediate in organic synthesis.

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海沛灵生物科技有限公司13127581762 13127581762 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

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