In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
November 9th, 2004 | 9 | Yes |
Popular Name: Barbituric acid Barbituric acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 223673-88-9 , 223674-01-9 , 4390-16-3 , 67-52-7
1,2,3,4,5,6-Hexahydro-2,4,6-pyrimidinetrione
2(1H)-Pyrimidinone, 4,6-dihydroxy- (9CI)
2,4,6(1H,3H,5H)-Pyrimidinetrione
2,4,6(1H,3H,5H)-Pyrimidinetrione (9CI)
2,4,6(1H,3H,5H)-pyrimidinetrione; Barbitursaeure; Malonylharnstoff
2,4,6-(1H,3H,5H)-Pyrimidinetrione
2,4,6-Trihydroxypyrimidine(Barbituric acid)
2,4,6-Trihydroxypyrimidine-[13C4,15N2], Malonylurea-[13C4,15N2]
2,4,6-trioxo-1,3-diazinane-1,5-diide; barbiturate; barbiturate dianion
2,4,6-Trioxohexahydropyrimidine
2,4,6-trioxotetrahydro-2H-pyrimidin-1-ide
4,6-dioxo-1H-pyrimidin-2-olate
4390-16-3 (mono-hydrochloride salt)
4A0BDFFD-9542-4996-A89F-E5A55D03B250
67-52-7; Barbiturate; Barbituric acid; C00813; Malonylurea
hexahydro-pyrimidine-2,4,6-trione
Hexahydropyrimidine-2,4,6-trione
InChI=1/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | -0.77 | -4.56 | -32.2 | 2 | 5 | -1 | 89 | 127.079 | 0 | ↓ |
Note Type | Comments | Provided By |
---|---|---|
Mp [°C] | 248 - 255 | Acros Organics |
Purity | 95% | Fluorochem |
Melting_Point | ca 250? dec. | Alfa-Aesar |
Melting_Point | ca 250° dec. | Alfa-Aesar |
UniProt Database Links | E2AK1_RAT | ChEBI |
Patent Database Links | EP0950655; EP0960896; EP1502569; EP1749516; EP1759713; EP1911443; EP1935434; EP1938843; US2003166740; US2004167358; US2004171543; US2005172420; US2006078518; US2006094758; US2006120956; US2006189622; US2006223076; US2007189991; US2007203257; US2007259903 | ChEBI |
S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
PUBCHEM_PATENT_ID | US4189580 | IBM Patent Data |