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| CAS No.: | 17758-52-0 |
|---|---|
| Name: | 5-METHYLPYRIMIDIN-4-OL |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C5H6N2O |
| Molecular Weight: | 110.115 |
| Synonyms: | 4(1H)-Pyrimidinone,5-methyl- (9CI);4(3H)-Pyrimidinone, 5-methyl- (6CI);4-Pyrimidinol, 5-methyl-(8CI);4-Hydroxy-5-methylpyrimidine;5-Methyl-4-hydroxypyrimidine;NSC 618281; |
| Density: | 1.22g/cm3 |
| Melting Point: | 153-154 °C |
| Boiling Point: | 192.1°Cat760mmHg |
| Flash Point: | 70°C |
| PSA: | 46.01000 |
| LogP: | 0.49060 |
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Specification
The 5-Methyl-4-hydroxypyrimidine with the cas number 17758-52-0 is also called 4(3H)-Pyrimidinone,5-methyl-. The IUPAC name is 5-methyl-1H-pyrimidin-6-one. Its molecular formula is C5H6N2O. This chemical is a kind of organics. It should be stored in dry and cool environment.
Properties Computed from Structure: (1)XLogP3-AA -0.3; (2)H-Bond Donor: 1; (3)H-Bond Acceptor: 2; (4)Rotatable Bond Count: 0; (5)Tautomer Count: 3; (6)Exact Mass: 110.048013; (7)MonoIsotopic Mass: 110.048013; (8)Topological Polar Surface Area: 41.5; (9)Heavy Atom Count: 8; (10)Formal Charge: 0; (11)Complexity: 169; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 0; (14)Undefined Atom StereoCenter Count: 0; (15)Defined Bond StereoCenter Count: 0; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CN=CNC1=O
(2)InChI: InChI=1S/C5H6N2O/c1-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)
(3)InChIKey: SHLJOANTPJWIHS-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 213mg/kg (213mg/kg) | Chemical and Pharmaceutical Bulletin. Vol. 11, Pg. 495, 1963. |