말로닐우레아
Barbituric Acid
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기본 정보
- CAS
67-52-7- 표준 SMILES
O=C1CC(=O)NC(=O)N1- InChIKey
HNYOPLTXPVRDBG-UHFFFAOYSA-N- 분자식
- C4H4N2O3
- 평균 분자량
- 128.09 g/mol
- 단동위원소 질량
- 128.02219199
개요
Barbituric acid is a barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups. Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active. It has a role as a xenobiotic and an allergen. It is a conjugate acid of a barbiturate, a barbiturate(2-) and a barbiturate(1-).
이름 및 식별자
- 우선 이름
- Barbituric Acid
- IUPAC
- 1,3-diazinane-2,4,6-trione
- 현지명
- 말로닐우레아
- 영어명
- Barbituric acid
- 분자식
- C4H4N2O3
- 분자량
- 128.09
이름 및 동의어
BARBITURIC ACID67-52-7MalonylureaPyrimidinetrione2,4,6(1H,3H,5H)-Pyrimidinetrionepyrimidine-2,4,6(1H,3H,5H)-trioneBarbiturate2,4,6-TrioxohexahydropyrimidineDTXSID8020129CHEBI:16294WQ92Y2793GNSC-7889
이름 더 보기
말로닐우레아바르비투르산barbituricPyriMidine-2,4,6-triolFluorouracil EP Impurity AHexahydropyrimidine-2,4,6-trioneBARBITURIC ACID, FOR THE DETERMINATION O F CYANIDEBarbitursureARBIBTONE ACID
DTXCID201294,6-dihydroxy-2,5-dihydropyrimidin-2-oneCHEBI:29745RefChem:116475CHEBI:22693200-658-0Pyrimidinetriol6-Hydroxyuracil
데이터베이스 식별자
- CAS
67-52-7- PubChem CID
- 6211
- DTXSID
DTXSID8020129- ChEMBL
CHEMBL574699- ChEBI
CHEBI:16294- UNII
- WQ92Y2793G
- EC Number
- 200-658-0
- Nikkaji
- J348D
물성
구조 계산 물성보충 중
- XLogP
- -1.5
- 극성 표면적
- 75.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 168
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Pyrimidines
DrugsPharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds
SpringerMaterials PropertiesBoiling point
LogP
-1.47
-1.41
Solubility1.9e-05 mg/mL at 37 °C
Melting Point248 °C
Physical Description
Dry Powder
White powder; [Alfa Aesar MSDS]
Solid
Collision Cross Section112.69 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
물리화학적 성질
- 녹는점
- 248 · 248-252 °C (dec.) (lit.)
- 끓는 점
- 260 ℃ · 260℃ (decomposition)
- 밀도
- 1.6006 · 1.6006 (rough estimate)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 35.7% (60 of 168) of reports.
Warning
H315 (63.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 168 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 2,4,6(1H,3H,5H)-Pyrimidinetrione
2,4,6(1H,3H,5H)-Pyrimidinetrione is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,4,6(1H,3H,5H)-Pyrimidinetrione are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Barbituric acid (EC: 200-658-0)
2,4,6(1H,3H,5H)-Pyrimidinetrione: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Unsubstituted barbituric acid has no hypnotic properties. [Merck Index] Causes somnolence, impaired liver function tests, depressed renal function tests, and other changes in urine composition in acute inhalation studies of rats; Causes somnolence and ataxia in oral lethal-dose studies of mice and rats; Causes somnolence and impaired liver function tests in 30-day intermittent inhalation studies of rats; [RTECS] An irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (63.1%)
독성 정보
Adverse Effects
화학 및 산업
용도 및 제조
UsesUsed to make plastics and pharmaceuticals; [Merck Index]
U.S. Production2023: 30,291 lb
Industry UsesPigment
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
2,4,6(1H,3H,5H)-Pyrimidinetrione: ACTIVE
응용 분야
일반 설명Barbituric acid is a useful acid for organic and drug syntheses. Its dihydrate form can be synthesized from barbituric acid via crystallization from aqueous solution. Crystal structure of barbituric acid (in tautomeric form) has been investigated by a three dimensional fourier transform method. Its enol crystal form has been reported to be thermodynamically stable.
제조 방법
Barbituric acid is derived By the reaction of diethyl malonate and urea. First put Urea in a reaction tank containing methanol ,heat , reflux , dissolve, then add the dried diethyl malonate and sodium methoxide, the reaction is refluxed at 66-68°C for 4-5h, after distillation to recover methanol, cooling to 40-50°C, add dilute hydrochloric acid to adjust to pH 1-2.Cool to room temperature, throw to obtain crude, wash with distilled water once, dry to get crude , and then purify with water and activated carbon, dry to obtain products. Industrial barbituric acid is white or pink crystalline powder, strongly acidic, more than 98% content, melting point ≥245°C. Material consumption fixed: diethyl malonate 1098kg/t, urea 476kg/t, hydrochloric acid (reagent grade III) 681kg/t, sodium methanol (28%) 369kg/t, methanol 1025kg/t.
상·하류 제품 정보
상류 원료
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