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| CAS No.: | 100130-05-0 |
|---|---|
| Name: | 5-AMINO-2-(METHYLTHIO)PYRIMIDINE-4-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C6H7N3O2S |
| Molecular Weight: | 185.206 |
| Synonyms: | 5-Amino-2-(methylthio)pyrimidine-4-carboxylicacid; |
| Density: | 1.538 g/cm3 |
| Melting Point: | 190-191.5℃ (decomposition) |
| Boiling Point: | 434.973 °C at 760 mmHg |
| Flash Point: | 216.864 °C |
| PSA: | 114.40000 |
| LogP: | 1.06010 |
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Specification
The CAS registry number of 4-Pyrimidinecarboxylicacid, 5-amino-2-(methylthio)- is 100130-05-0. The IUPAC name is 5-amino-2-methylsulfanylpyrimidine-4-carboxylic acid. In addition, the molecular formula is C6H7N3O2S and the molecular weight is 185.20. What's more, it should be stored in a cool and dry place.
Physical properties about 4-Pyrimidinecarboxylicacid, 5-amino-2-(methylthio)- are: (1)ACD/LogP: 1.79; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 2.147; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 114.4 Å2; (10)Index of Refraction: 1.668; (11)Molar Refractivity: 44.882 cm3; (12)Molar Volume: 120.4 cm3; (13)Polarizability: 17.793 ×10-24cm3; (14)Surface Tension: 94.679 dyne/cm; (15)Density: 1.538 g/cm3; (16)Flash Point: 216.864 °C; (17)Enthalpy of Vaporization: 72.854 kJ/mol; (18)Boiling Point: 434.973 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: CSc1ncc(c(n1)C(=O)O)N
(2)InChI: InChI=1/C6H7N3O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,7H2,1H3,(H,10,11)
(3)InChIKey: NTEPDMJNOBYJHJ-UHFFFAOYAD