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| CAS No.: | 945-24-4 |
|---|---|
| Name: | 2,4-DIAMINO-6-(HYDROXYMETHYL)PTERIDINE |
| Article Data: | 22 |
| Molecular Structure: | |
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| Formula: | C7H8N6O |
| Molecular Weight: | 192.18 |
| Synonyms: | 2,4-Diamino-6-hydroxymethylpteridine; |
| EINECS: | 213-412-2 |
| Density: | 1.673g/cm3 |
| Melting Point: | 333-334 °C (decomp) |
| Boiling Point: | 560.2 °C at 760 mmHg |
| Flash Point: | 292.6 °C |
| Appearance: | Orange-Yellow Solid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| PSA: | 123.83000 |
| LogP: | 0.23890 |
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- Total:38 Page 1 of 1 1
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Specification
The 2,4-Diamino-6-(hydroxymethyl)pteridine, with cas registry number 945-24-4, belongs to the following product categories: (1)Benzhydrols, Benzyl & Special Alcohols; (2)Heterocycles; (3)Aromatics Compounds; (4)Aromatics; (5)Bases & Related Reagents; (6)Inhibitors; (7)Nucleotides. Its systematic name and its IUPAC name are the same, which is (2,4-diaminopteridin-6-yl)methanol. What's more, this chemical is harmful if swallowed.
Physical properties about this chemical are: (1)ACD/LogP: -1.42; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.53; (4)ACD/LogD (pH 7.4): -1.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.12; (8)ACD/KOC (pH 7.4): 4.02; (9)#H bond acceptors: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 67.27 Å2; (13)Index of Refraction: 1.852; (14)Molar Refractivity: 51.38 cm3; (15)Molar Volume: 114.8 cm3; (16)Polarizability: 20.37×10-24cm3; (17)Surface Tension: 137.1 dyne/cm; (18)Enthalpy of Vaporization: 88.67 kJ/mol; (19)Vapour Pressure: 2.19E-13 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,4-diamino-6-(hydroxymethyl)pteridine hydrochloride. This reaction will need reagent conc. aq. NH3 and solvent H2O. The yield is about 81%.
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You can still convert the following datas into molecular structure:
(1)SMILES: n1c2c(ncc1CO)nc(nc2N)N
(2)InChI: InChI=1/C7H8N6O/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h1,14H,2H2,(H4,8,9,10,12,13)
(3)InChIKey: CYNARAWTVHQHDI-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C7H8N6O/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h1,14H,2H2,(H4,8,9,10,12,13)
(5)Std. InChIKey: CYNARAWTVHQHDI-UHFFFAOYSA-N