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Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
HCID 166340생성일: 2026년 10월 25일

1-페닐메틸-5-페닐-바르비투르산

1-페닐메틸-5-페닐-바르비투르산 · 1-BENZYL-5-PHENYLBARBITURIC ACID · 1-Benzyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione · LABOTEST-BB LT00454619 · Barbituric Acid Impurity 4 · BENZYL-5-PHENYLBARBITURIC ACID · 5-Phenyl-1-benzylbarbituric acid · 1-Benzyl-5-phenyl-1-barbituric acid

https://huagongshe.com/ko/chemical/166340

1-페닐메틸-5-페닐-바르비투르산 분자 구조식

식별자 및 물리적 특성

CAS No.72846-00-5
분자식C17H14N2O3
평균 분자량294.3 g/mol
단동위원소 질량294.10044231 g/mol
SMILESO=C1NC(=O)N(Cc2ccccc2)C(=O)C1c1ccccc1
InChIKeyKCWWCWMGJOWTMY-UHFFFAOYSA-N
PubChem CID166340
EC No.276-940-2
DTXSIDDTXSID10888290
현지명1-페닐메틸-5-페닐-바르비투르산

화학 및 물리적 성질

XLogP2.2
극성 표면적66.5
수소 결합 공여자 수1
수소 결합 수용자 수3
회전 가능 결합 수3
무거운 원자 수22
형식 전하0
복잡도451
녹는점163-165°C
밀도1.304±0.06 g/cm3(Predicted)
pKa(산도 계수)4.29±0.20(Predicted)
용해도아세톤에 용해됩니다. 물에 약간 용해됩니다.
InChIInChI=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)
InChIKeyKCWWCWMGJOWTMY-UHFFFAOYSA-N
SMILESC1(=O)N(CC2=CC=CC=C2)C(=O)C(C2=CC=CC=C2)C(=O)N1
LogP(분배 계수)2.3 at 20℃
EPA2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)- (72846-00-5)

안전 및 규제

GHS 분류This chemical does not meet GHS hazard criteria for 11.1% (5 of 45) of reports.DangerH301 (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.
규제 정보Status: Active Update: 08-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/275661-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%)
TSCA 등재 상태TSCA listed
위험 문구(R)25
위험 표시T
안전 문구(S)22-24/25-45

용도

용도

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