Dimethylbarbituric acid (HCID 69860)

이름 및 식별자

우선 이름: Dimethylbarbituric acid
IUPAC: 1,3-dimethyl-1,3-diazinane-2,4,6-trione
현지명: 1,3-디메틸바르비투르산
영어명: 1,3-Dimethylbarbituric acid
분자식: C6H8N2O3
분자량: 156.14

이름 및 동의어

1,3-Dimethylbarbituric acid769-42-62,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-1,3-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrioneNSC-61918DTXSID00611158ZWY29H946RefChem:414691DTXCID8047927212-211-7Dimethylbarbituric acid1,3-dimethyl-1,3-diazinane-2,4,6-trione

이름 더 보기

1,3-디메틸바르비투르산1,3-Dimethylbarbituric1,3-Dimethylhexahydropyrimidine-2,4,6-trione1,3-DiMethyl-6(1HAKOS B029702

1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trioneN,N'-Dimethylbarbituric acidUrapidil Impurity 6Barbituric acid, 1,3-dimethyl-1,3-Dimethyl barbituric acidMFCD000066751,3-Dimethyl-2,4,6(1H,3H,5H)pyrimidinetrioneF0777-1614

데이터베이스 식별자

CAS: 769-42-6
PubChem CID: 69860
DTXSID: DTXSID0061115
UNII: 8ZWY29H946
EC Number: 212-211-7
Nikkaji: J135.896K

물성

구조 계산 물성

XLogP: -0.8
극성 표면적: 57.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 214

실험 및 물리화학적 성질

DrugsDEA NFLIS-Drug Category -> Depressants and Tranquilizers

물리화학적 성질

녹는점: 121 · 121-123 °C (lit.) 121-123 °C
끓는 점: 228.1 · 228.1±23.0 °C(Predicted)
밀도: 1.322 · 1.322±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer
용해도: 0.5 g/10mL, · 뜨거운 물: 용해성0.5g/10mL, 투명, 무색 내지 희미한 노란색
물리적 상태: 결정성 분말
산도 계수 (pKa): 1 · pK1:4.68(+1) (25°C)
색상: 화이트/크림/옅은 노란색
수소이온지수(pH): 2.5 · 2.5 (20°C, 100g/L in H2O, slurry)
수용성: 물에 용해됩니다.
BRN: 139810 · 139810
InChI: 1S/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3
InChIKey: VVSASNKOFCZVES-UHFFFAOYSA-N
SMILES: CN1C(=O)CC(=O)N(C)C1=O
NIST: 1 · 1,3-Dimethylbarbituric acid(769-42-6)
EPA: 2 · 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl- (769-42-6)

화학적 성질

Yellow or brownish powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29339900
risk_code: 22-41
hazard_code: Xn
safety_code: 26-36/39
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

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

응용 분야 · 2건

용도1,3-Dimethylbarbituric acid is used as a catalyst in the Knoevenagel condensation of a series of aromatic aldehydes. It is also used in the synthesis of 5-aryl-6-(alkyl- or aryl-amino)-1,3-dimethylfuro [2,3-d]pyrimidine derivatives and enantioselective synthesis of isochromene pyrimidinedione derivatives.

일반 설명1,3-Dimethylbarbituric acid (1,3-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione) is an active methylene compound. It undergoes hollow Pd6 water-soluble cage, [{(tmen)Pd}6(timb)4](NO3)12 (tmen= N,N,N′,N′-tetramethylethylenediamine, timb=1,3,5-tris(1-imidazolyl)benzene)-catalyzed Knoevenagel condensation reaction with pyrene-1-carboxaldehyde. It undergoes self-sorted Pd7 molecular boat having an internal nanocavity (catalyst)-assisted Knoevenagel condensation reaction with various aromatic aldehydes. It has been synthesized by reacting 1,3-dimethylurea, malonic acid and acetic anhydride in acetic acid. It is widely used for the synthesis of various synthetic intermediates and heterocyclic compounds.