1,3-Dimethylbarbitursure

Dimethylbarbituric acid

HCID 69860CAS 769-42-6

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Grundinformationen

Standard-SMILES: CN1C(=O)CC(=O)N(C)C1=O
InChIKey: VVSASNKOFCZVES-UHFFFAOYSA-N
Summenformel: C6H8N2O3
Durchschnittliche Molmasse: 156,14 g/mol
Monoisotopische Masse: 156,05349212

Namen und Bezeichner

Bevorzugter Name: Dimethylbarbituric acid
IUPAC: 1,3-dimethyl-1,3-diazinane-2,4,6-trione
Lokaler Name: 1,3-Dimethylbarbitursure
Englischer Name: 1,3-Dimethylbarbituric acid
Summenformel: C6H8N2O3
Molmasse: 156.14

Namen und Synonyme

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

Weitere Namen anzeigen

1,3-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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,8
Polarare Oberfläche (TPSA): 57,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 214

Experimentelle und physikochemische Eigenschaften

DrugsDEA NFLIS-Drug Category -> Depressants and Tranquilizers

Physikochemische Eigenschaften

Schmelzpunkt: 121 · 121-123 °C (lit.) 121-123 °C
Siedepunkt: 228.1 · 228.1±23.0 °C(Predicted)
Dichte: 1.322 · 1.322±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: 0.5 g/10 · hot water: soluble0.5g/10 mL, clear, colorless to faintly yellow
Aggregatzustand: Crystalline Powder
pka: 1 · pK1:4.68(+1) (25°C)
Farbe: White/cream/pale yellow
PH: 2.5 · 2.5 (20°C, 100g/L in H2O, slurry)
Wasserlöslichkeit: Soluble in water.
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
CAS Datenbank: 769 · 769-42-6(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,3-Dimethylbarbituric acid(769-42-6)
EPA chemische Informationen: 2 · 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl- (769-42-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

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%)

Sicherheitsdaten

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

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen · 1 Eintrag

Verwenden1,3-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.